REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rs7_1_A DATA FIRST_RESID 299 DATA SEQUENCE RFLKVKNWET DVVLTDTLHL KSTLETGCTE HICMGSIMLP XXXXXXXXXX DATA SEQUENCE XTKDQLFPLA KEFLDQYYSS IKRFGSKAHM DRLEEVNKEI ESTSTYQLKD DATA SEQUENCE TELIYGAKHA WRNASRCVGR IQWSKLQVFD ARDCTTAHGM FNYICNHVKY DATA SEQUENCE ATNKGNLRSA ITIFPQRTDG KHDFRVWNSQ LIRYAGYKQP DGSTLGDPAN DATA SEQUENCE VQFTEICIQQ GWKAPRGRFD VLPLLLQANG NDPELFQIPP ELVLEVPIRH DATA SEQUENCE PKFDWFKDLG LKWYGLPAVS NMLLEIGGLE FSACPFSGWY MGTEIGVRDY DATA SEQUENCE CDNSRYNILE EVAKKMDLDM RKTSSLWKDQ ALVEINIAVL YSFQSDKVTI DATA SEQUENCE VDHHSATESF IKHMENEYRC RGGCPADWVW IVPPMSGSIT PVFHQEMLNY DATA SEQUENCE RLTPSFEYQP DPWNTHVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 299 R HA 0.000 nan 4.340 nan 0.000 0.208 299 R C 0.000 176.194 176.300 -0.177 0.000 0.893 299 R CA 0.000 56.025 56.100 -0.124 0.000 0.921 299 R CB 0.000 30.117 30.300 -0.305 0.000 0.687 300 F N 3.015 123.020 119.950 0.092 0.000 2.371 300 F HA 0.457 3.974 4.527 -1.684 0.000 0.363 300 F C -0.018 175.830 175.800 0.081 0.000 1.122 300 F CA -0.587 57.480 58.000 0.112 0.000 1.129 300 F CB 1.273 40.307 39.000 0.056 0.000 1.173 300 F HN -0.104 nan 8.300 nan 0.000 0.489 301 L N 4.400 125.745 121.223 0.204 0.000 2.325 301 L HA 0.480 3.810 4.340 -1.684 0.000 0.279 301 L C -0.132 176.803 176.870 0.108 0.000 1.054 301 L CA -0.774 54.102 54.840 0.059 0.000 0.804 301 L CB 1.322 43.280 42.059 -0.169 0.000 1.200 301 L HN 0.518 nan 8.230 nan 0.000 0.436 302 K N 1.976 122.417 120.400 0.069 0.000 2.207 302 K HA 0.646 3.956 4.320 -1.684 0.000 0.255 302 K C -1.299 175.315 176.600 0.024 0.000 0.941 302 K CA -0.736 55.581 56.287 0.049 0.000 0.825 302 K CB 2.643 35.156 32.500 0.021 0.000 1.119 302 K HN 0.220 nan 8.250 nan 0.000 0.430 303 V N 3.214 123.114 119.914 -0.023 0.000 2.444 303 V HA 0.286 3.396 4.120 -1.684 0.000 0.294 303 V C -0.436 175.596 176.094 -0.104 0.000 1.022 303 V CA -0.798 61.478 62.300 -0.040 0.000 0.850 303 V CB 1.549 33.332 31.823 -0.066 0.000 0.992 303 V HN 0.662 nan 8.190 nan 0.000 0.426 304 K N 4.139 124.497 120.400 -0.070 0.000 2.156 304 K HA 0.430 3.740 4.320 -1.684 0.000 0.254 304 K C -0.529 175.994 176.600 -0.128 0.000 0.950 304 K CA -0.697 55.475 56.287 -0.192 0.000 0.849 304 K CB 1.363 33.626 32.500 -0.395 0.000 1.100 304 K HN 0.679 nan 8.250 nan 0.000 0.434 305 N N 4.011 122.615 118.700 -0.161 0.000 2.469 305 N HA 0.096 3.826 4.740 -1.684 0.000 0.253 305 N C -0.314 175.156 175.510 -0.067 0.000 0.970 305 N CA -0.364 52.693 53.050 0.012 0.000 0.940 305 N CB 0.485 38.990 38.487 0.030 0.000 1.128 305 N HN 0.666 nan 8.380 nan 0.000 0.503 306 W N 2.010 123.384 121.300 0.122 0.000 2.825 306 W HA 0.111 3.760 4.660 -1.684 0.000 0.243 306 W C 2.000 178.571 176.519 0.087 0.000 1.293 306 W CA -0.072 57.340 57.345 0.113 0.000 1.403 306 W CB 0.328 29.878 29.460 0.149 0.000 1.134 306 W HN 0.646 nan 8.180 nan 0.000 0.666 307 E N -0.289 120.037 120.200 0.210 0.000 2.201 307 E HA -0.098 3.241 4.350 -1.684 0.000 0.193 307 E C 1.841 178.449 176.600 0.014 0.000 0.957 307 E CA 1.617 58.040 56.400 0.040 0.000 0.858 307 E CB 0.152 29.799 29.700 -0.089 0.000 0.816 307 E HN 0.228 nan 8.360 nan 0.000 0.475 308 T N -2.754 111.808 114.554 0.013 0.000 3.023 308 T HA 0.112 3.452 4.350 -1.684 0.000 0.253 308 T C 0.511 175.177 174.700 -0.057 0.000 1.038 308 T CA 0.316 62.406 62.100 -0.017 0.000 0.962 308 T CB 0.360 69.223 68.868 -0.009 0.000 1.018 308 T HN 0.045 nan 8.240 nan 0.000 0.521 309 D N 0.210 120.549 120.400 -0.102 0.000 2.978 309 D HA -0.131 3.498 4.640 -1.684 0.000 0.205 309 D C -0.096 176.101 176.300 -0.172 0.000 1.093 309 D CA 0.525 54.417 54.000 -0.181 0.000 1.006 309 D CB -1.621 39.098 40.800 -0.134 0.000 1.116 309 D HN 0.417 nan 8.370 nan 0.000 0.419 310 V N 1.239 121.077 119.914 -0.128 0.000 2.585 310 V HA 0.149 3.258 4.120 -1.684 0.000 0.296 310 V C 0.852 176.853 176.094 -0.155 0.000 1.035 310 V CA 0.073 62.303 62.300 -0.118 0.000 1.084 310 V CB 1.699 33.470 31.823 -0.087 0.000 0.953 310 V HN -0.066 nan 8.190 nan 0.000 0.483 311 V N 6.820 126.646 119.914 -0.147 0.000 2.495 311 V HA 0.548 3.658 4.120 -1.684 0.000 0.298 311 V C -0.198 175.808 176.094 -0.147 0.000 1.031 311 V CA -0.536 61.671 62.300 -0.156 0.000 0.871 311 V CB 1.724 33.464 31.823 -0.137 0.000 0.988 311 V HN 0.631 nan 8.190 nan 0.000 0.432 312 L N 3.025 124.127 121.223 -0.202 0.000 2.341 312 L HA 0.685 4.015 4.340 -1.684 0.000 0.267 312 L C -0.045 176.785 176.870 -0.066 0.000 1.009 312 L CA -0.479 54.230 54.840 -0.218 0.000 0.819 312 L CB 2.531 44.200 42.059 -0.652 0.000 1.323 312 L HN 0.521 nan 8.230 nan 0.000 0.425 313 T N 0.093 114.725 114.554 0.131 0.000 2.829 313 T HA 0.239 3.578 4.350 -1.684 0.000 0.282 313 T C -0.848 174.116 174.700 0.440 0.000 0.990 313 T CA -0.390 61.847 62.100 0.228 0.000 1.028 313 T CB 1.449 70.416 68.868 0.165 0.000 0.951 313 T HN 0.447 nan 8.240 nan 0.000 0.460 314 D N 1.784 122.433 120.400 0.415 0.000 2.344 314 D HA 0.275 3.904 4.640 -1.684 0.000 0.239 314 D C 0.712 177.199 176.300 0.311 0.000 1.064 314 D CA -0.430 53.783 54.000 0.356 0.000 0.829 314 D CB 1.622 42.648 40.800 0.377 0.000 1.129 314 D HN 0.639 nan 8.370 nan 0.000 0.506 315 T N 0.876 115.524 114.554 0.158 0.000 2.959 315 T HA 0.072 3.412 4.350 -1.684 0.000 0.254 315 T C 1.996 176.581 174.700 -0.192 0.000 1.003 315 T CA -0.269 61.831 62.100 0.001 0.000 0.950 315 T CB 0.056 68.963 68.868 0.064 0.000 1.090 315 T HN 0.337 nan 8.240 nan 0.000 0.503 316 L N 2.313 123.469 121.223 -0.111 0.000 2.127 316 L HA -0.148 3.182 4.340 -1.684 0.000 0.211 316 L C 3.048 179.748 176.870 -0.283 0.000 1.089 316 L CA 2.083 56.841 54.840 -0.136 0.000 0.757 316 L CB -0.514 41.526 42.059 -0.032 0.000 0.899 316 L HN 0.588 nan 8.230 nan 0.000 0.434 317 H N -0.394 118.319 119.070 -0.595 0.000 2.457 317 H HA -0.187 3.358 4.556 -1.684 0.000 0.297 317 H C 1.953 176.978 175.328 -0.505 0.000 1.092 317 H CA 1.050 56.453 56.048 -1.074 0.000 1.309 317 H CB -0.800 28.235 29.762 -1.210 0.000 1.382 317 H HN 0.396 nan 8.280 nan 0.000 0.535 318 L N 0.514 121.115 121.223 -1.037 0.000 2.456 318 L HA -0.072 3.258 4.340 -1.684 0.000 0.224 318 L C 1.991 178.647 176.870 -0.355 0.000 1.148 318 L CA 0.992 55.416 54.840 -0.695 0.000 0.825 318 L CB -0.156 41.503 42.059 -0.667 0.000 0.937 318 L HN 0.226 nan 8.230 nan 0.000 0.450 319 K N -0.857 119.375 120.400 -0.280 0.000 2.374 319 K HA 0.089 3.399 4.320 -1.684 0.000 0.196 319 K C 1.012 177.563 176.600 -0.082 0.000 1.023 319 K CA -0.123 56.075 56.287 -0.148 0.000 1.103 319 K CB 0.504 32.939 32.500 -0.107 0.000 0.848 319 K HN 0.060 nan 8.250 nan 0.000 0.528 320 S N 0.457 116.102 115.700 -0.092 0.000 2.566 320 S HA -0.032 3.427 4.470 -1.684 0.000 0.280 320 S C 1.030 175.627 174.600 -0.006 0.000 1.343 320 S CA 0.434 58.636 58.200 0.004 0.000 1.036 320 S CB 0.942 64.163 63.200 0.034 0.000 0.866 320 S HN 0.257 nan 8.310 nan 0.000 0.526 321 T N 3.334 117.901 114.554 0.022 0.000 3.048 321 T HA 0.327 3.666 4.350 -1.684 0.000 0.254 321 T C 0.317 175.029 174.700 0.019 0.000 0.942 321 T CA -0.199 61.907 62.100 0.011 0.000 0.931 321 T CB -0.236 68.638 68.868 0.010 0.000 1.220 321 T HN 0.528 nan 8.240 nan 0.000 0.503 322 L N 2.272 123.513 121.223 0.030 0.000 2.456 322 L HA 0.516 3.846 4.340 -1.684 0.000 0.257 322 L C 0.286 177.178 176.870 0.038 0.000 1.162 322 L CA -0.744 54.113 54.840 0.029 0.000 0.808 322 L CB 0.704 42.777 42.059 0.024 0.000 1.136 322 L HN 0.245 nan 8.230 nan 0.000 0.466 323 E N -0.429 119.791 120.200 0.032 0.000 2.349 323 E HA 0.083 3.422 4.350 -1.684 0.000 0.265 323 E C 0.421 177.047 176.600 0.043 0.000 1.064 323 E CA 0.055 56.477 56.400 0.036 0.000 0.886 323 E CB 1.243 30.961 29.700 0.030 0.000 1.036 323 E HN 0.710 nan 8.360 nan 0.000 0.413 324 T N -1.248 113.335 114.554 0.049 0.000 3.040 324 T HA 0.228 3.568 4.350 -1.684 0.000 0.252 324 T C 1.350 176.077 174.700 0.046 0.000 1.064 324 T CA 0.476 62.607 62.100 0.052 0.000 1.110 324 T CB 0.269 69.176 68.868 0.065 0.000 0.921 324 T HN 0.744 nan 8.240 nan 0.000 0.480 325 G N 0.239 109.064 108.800 0.042 0.000 2.278 325 G HA2 -0.197 2.753 3.960 -1.684 0.000 0.210 325 G HA3 -0.197 2.753 3.960 -1.684 0.000 0.210 325 G C 0.352 175.276 174.900 0.040 0.000 1.000 325 G CA -0.242 44.883 45.100 0.041 0.000 0.635 325 G HN 0.728 nan 8.290 nan 0.000 0.495 326 C N 1.385 120.708 119.300 0.039 0.000 2.470 326 C HA 0.915 4.365 4.460 -1.684 0.000 0.350 326 C C 1.033 176.040 174.990 0.028 0.000 1.341 326 C CA 0.727 59.765 59.018 0.034 0.000 2.440 326 C CB 0.944 28.701 27.740 0.030 0.000 2.295 326 C HN 1.128 nan 8.230 nan 0.000 0.645 327 T N -2.149 112.419 114.554 0.022 0.000 2.787 327 T HA 0.362 3.702 4.350 -1.684 0.000 0.297 327 T C 0.000 174.679 174.700 -0.035 0.000 1.221 327 T CA -0.506 61.601 62.100 0.012 0.000 1.006 327 T CB 1.082 69.981 68.868 0.052 0.000 1.328 327 T HN 0.501 nan 8.240 nan 0.000 0.509 328 E N -0.284 119.847 120.200 -0.115 0.000 2.409 328 E HA -0.033 3.306 4.350 -1.684 0.000 0.198 328 E C 1.379 177.777 176.600 -0.337 0.000 1.024 328 E CA 1.077 57.334 56.400 -0.239 0.000 0.861 328 E CB -0.167 29.331 29.700 -0.338 0.000 0.788 328 E HN 0.572 nan 8.360 nan 0.000 0.521 329 H N -1.284 117.790 119.070 0.006 0.000 2.639 329 H HA 0.370 3.916 4.556 -1.684 0.000 0.267 329 H C 0.270 175.601 175.328 0.004 0.000 0.958 329 H CA 0.208 56.258 56.048 0.004 0.000 1.221 329 H CB 1.104 30.869 29.762 0.005 0.000 1.446 329 H HN 0.106 nan 8.280 nan 0.000 0.512 330 I N 0.427 121.055 120.570 0.096 0.000 2.656 330 I HA 0.205 3.364 4.170 -1.684 0.000 0.292 330 I C -1.134 175.004 176.117 0.036 0.000 1.144 330 I CA -0.780 60.557 61.300 0.062 0.000 1.038 330 I CB 2.349 40.388 38.000 0.065 0.000 1.244 330 I HN 0.015 nan 8.210 nan 0.000 0.420 331 C N 7.793 127.109 119.300 0.026 0.000 2.273 331 C HA 0.527 3.976 4.460 -1.684 0.000 0.328 331 C C 0.769 175.777 174.990 0.030 0.000 1.275 331 C CA -0.535 58.495 59.018 0.021 0.000 1.704 331 C CB 0.446 28.189 27.740 0.006 0.000 2.326 331 C HN 0.835 nan 8.230 nan 0.000 0.517 332 M N 4.837 124.459 119.600 0.038 0.000 2.560 332 M HA 0.185 3.655 4.480 -1.684 0.000 0.297 332 M C 1.833 178.169 176.300 0.060 0.000 1.201 332 M CA 0.091 55.420 55.300 0.047 0.000 0.973 332 M CB -0.046 32.582 32.600 0.047 0.000 1.401 332 M HN 1.012 nan 8.290 nan 0.000 0.497 333 G N 1.308 110.142 108.800 0.057 0.000 2.499 333 G HA2 -0.221 2.728 3.960 -1.684 0.000 0.221 333 G HA3 -0.221 2.728 3.960 -1.684 0.000 0.221 333 G C 1.397 176.366 174.900 0.115 0.000 1.109 333 G CA 1.503 46.650 45.100 0.078 0.000 0.749 333 G HN 0.589 nan 8.290 nan 0.000 0.568 334 S N -0.469 115.294 115.700 0.104 0.000 2.557 334 S HA 0.385 3.845 4.470 -1.684 0.000 0.223 334 S C 0.569 175.249 174.600 0.134 0.000 0.969 334 S CA -0.658 57.622 58.200 0.133 0.000 0.927 334 S CB 0.172 63.431 63.200 0.098 0.000 0.806 334 S HN 0.014 nan 8.310 nan 0.000 0.489 335 I N 2.862 123.502 120.570 0.116 0.000 2.416 335 I HA 0.201 3.360 4.170 -1.684 0.000 0.288 335 I C 1.697 177.896 176.117 0.138 0.000 1.051 335 I CA -0.152 61.210 61.300 0.103 0.000 1.375 335 I CB 0.384 38.428 38.000 0.074 0.000 1.407 335 I HN 0.272 nan 8.210 nan 0.000 0.516 336 M N 5.797 125.481 119.600 0.140 0.000 2.086 336 M HA -0.071 3.399 4.480 -1.684 0.000 0.261 336 M C 0.620 176.971 176.300 0.085 0.000 1.067 336 M CA 1.750 57.152 55.300 0.169 0.000 1.116 336 M CB -0.169 32.508 32.600 0.128 0.000 1.348 336 M HN 0.393 nan 8.290 nan 0.000 0.407 337 L N 0.769 122.011 121.223 0.032 0.000 2.502 337 L HA 0.332 3.662 4.340 -1.684 0.000 0.247 337 L C -2.095 174.802 176.870 0.045 0.000 1.180 337 L CA -1.593 53.255 54.840 0.012 0.000 0.956 337 L CB 0.158 42.178 42.059 -0.064 0.000 1.282 337 L HN 0.033 nan 8.230 nan 0.000 0.470 351 K N 0.728 121.156 120.400 0.047 0.000 2.211 351 K HA -0.054 3.255 4.320 -1.684 0.000 0.203 351 K C 1.134 177.781 176.600 0.078 0.000 1.050 351 K CA 1.020 57.344 56.287 0.061 0.000 0.945 351 K CB 0.144 32.667 32.500 0.038 0.000 0.732 351 K HN 0.487 nan 8.250 nan 0.000 0.451 352 D N 0.843 121.279 120.400 0.062 0.000 2.277 352 D HA -0.080 3.550 4.640 -1.684 0.000 0.208 352 D C 1.747 178.094 176.300 0.078 0.000 0.962 352 D CA 0.938 54.980 54.000 0.070 0.000 0.865 352 D CB 0.311 41.139 40.800 0.046 0.000 0.939 352 D HN 0.318 nan 8.370 nan 0.000 0.510 353 Q N -0.035 119.804 119.800 0.065 0.000 2.163 353 Q HA -0.037 3.293 4.340 -1.684 0.000 0.198 353 Q C 2.080 178.121 176.000 0.068 0.000 0.954 353 Q CA 0.281 56.117 55.803 0.055 0.000 0.851 353 Q CB 0.175 28.938 28.738 0.040 0.000 0.928 353 Q HN 0.117 nan 8.270 nan 0.000 0.459 354 L N 0.123 121.401 121.223 0.093 0.000 2.005 354 L HA -0.115 3.215 4.340 -1.684 0.000 0.207 354 L C 2.014 178.961 176.870 0.129 0.000 1.072 354 L CA 1.630 56.542 54.840 0.120 0.000 0.744 354 L CB -0.665 41.485 42.059 0.151 0.000 0.895 354 L HN 0.118 nan 8.230 nan 0.000 0.433 355 F N 1.713 121.666 119.950 0.005 0.000 2.161 355 F HA -0.076 3.440 4.527 -1.685 0.000 0.300 355 F C -0.572 175.226 175.800 -0.004 0.000 1.089 355 F CA 1.439 59.422 58.000 -0.028 0.000 1.282 355 F CB -1.583 37.394 39.000 -0.039 0.000 1.010 355 F HN 0.204 nan 8.300 nan 0.000 0.485 356 P HA -0.191 nan 4.420 nan 0.000 0.216 356 P C 2.166 179.370 177.300 -0.159 0.000 1.153 356 P CA 1.708 64.716 63.100 -0.153 0.000 0.848 356 P CB -0.214 31.476 31.700 -0.017 0.000 0.787 357 L N -0.326 120.857 121.223 -0.067 0.000 2.012 357 L HA -0.172 3.158 4.340 -1.684 0.000 0.210 357 L C 2.872 179.744 176.870 0.003 0.000 1.073 357 L CA 1.841 56.677 54.840 -0.007 0.000 0.748 357 L CB -1.363 40.715 42.059 0.033 0.000 0.891 357 L HN -0.045 nan 8.230 nan 0.000 0.431 358 A N -0.046 122.733 122.820 -0.068 0.000 1.902 358 A HA -0.259 3.050 4.320 -1.684 0.000 0.217 358 A C 2.408 179.899 177.584 -0.155 0.000 1.181 358 A CA 2.012 54.007 52.037 -0.070 0.000 0.623 358 A CB -0.474 18.327 19.000 -0.332 0.000 0.818 358 A HN 0.337 nan 8.150 nan 0.000 0.443 359 K N -0.230 119.888 120.400 -0.469 0.000 2.026 359 K HA -0.228 3.082 4.320 -1.684 0.000 0.208 359 K C 2.121 178.659 176.600 -0.103 0.000 1.048 359 K CA 1.749 57.795 56.287 -0.401 0.000 0.929 359 K CB -0.213 31.917 32.500 -0.616 0.000 0.713 359 K HN 0.641 nan 8.250 nan 0.000 0.439 360 E N -0.269 119.898 120.200 -0.056 0.000 2.058 360 E HA -0.246 3.094 4.350 -1.684 0.000 0.194 360 E C 1.914 178.570 176.600 0.093 0.000 0.997 360 E CA 1.480 57.899 56.400 0.032 0.000 0.801 360 E CB -0.270 29.453 29.700 0.039 0.000 0.746 360 E HN 0.357 nan 8.360 nan 0.000 0.450 361 F N 1.408 121.364 119.950 0.010 0.000 2.051 361 F HA -0.165 3.352 4.527 -1.683 0.000 0.296 361 F C 1.996 177.835 175.800 0.066 0.000 1.122 361 F CA 1.552 59.585 58.000 0.055 0.000 1.201 361 F CB -0.511 38.534 39.000 0.075 0.000 0.978 361 F HN 0.012 nan 8.300 nan 0.000 0.472 362 L N 0.095 121.216 121.223 -0.169 0.000 2.079 362 L HA -0.264 3.066 4.340 -1.684 0.000 0.210 362 L C 2.241 179.035 176.870 -0.127 0.000 1.081 362 L CA 1.587 56.327 54.840 -0.167 0.000 0.752 362 L CB -0.952 41.157 42.059 0.082 0.000 0.896 362 L HN 0.156 nan 8.230 nan 0.000 0.433 363 D N -0.455 119.933 120.400 -0.020 0.000 2.097 363 D HA -0.237 3.393 4.640 -1.684 0.000 0.195 363 D C 2.155 178.486 176.300 0.050 0.000 0.989 363 D CA 1.212 55.283 54.000 0.119 0.000 0.827 363 D CB -0.096 40.893 40.800 0.315 0.000 0.966 363 D HN 0.281 nan 8.370 nan 0.000 0.456 364 Q N -0.622 119.135 119.800 -0.071 0.000 2.084 364 Q HA -0.197 3.132 4.340 -1.684 0.000 0.202 364 Q C 2.080 177.887 176.000 -0.321 0.000 0.978 364 Q CA 1.124 56.854 55.803 -0.122 0.000 0.844 364 Q CB -0.392 28.325 28.738 -0.035 0.000 0.898 364 Q HN 0.344 nan 8.270 nan 0.000 0.426 365 Y N -0.377 119.469 120.300 -0.757 0.000 2.097 365 Y HA -0.304 3.236 4.550 -1.683 0.000 0.282 365 Y C 1.570 177.001 175.900 -0.782 0.000 1.152 365 Y CA 2.056 59.466 58.100 -1.150 0.000 1.136 365 Y CB -0.635 37.018 38.460 -1.344 0.000 0.975 365 Y HN 0.242 nan 8.280 nan 0.000 0.498 366 Y N -0.876 119.019 120.300 -0.675 0.000 2.352 366 Y HA -0.170 3.370 4.550 -1.684 0.000 0.292 366 Y C 3.030 178.735 175.900 -0.326 0.000 1.136 366 Y CA 1.576 59.315 58.100 -0.601 0.000 1.227 366 Y CB -0.657 37.411 38.460 -0.654 0.000 0.991 366 Y HN 0.222 nan 8.280 nan 0.000 0.545 367 S N -0.523 115.139 115.700 -0.063 0.000 2.383 367 S HA -0.184 3.276 4.470 -1.684 0.000 0.227 367 S C 2.331 176.849 174.600 -0.137 0.000 1.026 367 S CA 1.386 59.571 58.200 -0.024 0.000 0.981 367 S CB -0.590 62.541 63.200 -0.114 0.000 0.818 367 S HN 0.573 nan 8.310 nan 0.000 0.472 368 S N 2.009 117.560 115.700 -0.248 0.000 2.402 368 S HA -0.022 3.437 4.470 -1.684 0.000 0.229 368 S C 1.666 176.142 174.600 -0.207 0.000 1.021 368 S CA 0.981 59.077 58.200 -0.173 0.000 0.974 368 S CB -0.929 62.198 63.200 -0.122 0.000 0.800 368 S HN 0.816 nan 8.310 nan 0.000 0.484 369 I N -2.240 118.105 120.570 -0.375 0.000 3.855 369 I HA 0.432 3.592 4.170 -1.684 0.000 0.327 369 I C -0.130 175.892 176.117 -0.158 0.000 1.359 369 I CA -0.601 60.517 61.300 -0.303 0.000 1.142 369 I CB -0.623 37.077 38.000 -0.501 0.000 1.041 369 I HN 0.018 nan 8.210 nan 0.000 0.403 370 K N 1.866 122.208 120.400 -0.096 0.000 3.096 370 K HA -0.131 3.178 4.320 -1.684 0.000 0.266 370 K C -0.076 176.538 176.600 0.024 0.000 1.043 370 K CA 0.485 56.761 56.287 -0.019 0.000 0.758 370 K CB -1.139 31.351 32.500 -0.018 0.000 1.260 370 K HN 0.538 nan 8.250 nan 0.000 0.481 371 R N 0.207 120.742 120.500 0.058 0.000 2.637 371 R HA 0.126 3.456 4.340 -1.684 0.000 0.446 371 R C -0.471 175.929 176.300 0.166 0.000 1.024 371 R CA -0.438 55.731 56.100 0.115 0.000 1.080 371 R CB 0.141 30.541 30.300 0.166 0.000 1.421 371 R HN 0.110 nan 8.270 nan 0.000 0.593 372 F N 1.511 121.493 119.950 0.053 0.000 2.543 372 F HA 0.272 3.788 4.527 -1.685 0.000 0.375 372 F C 1.412 177.299 175.800 0.144 0.000 1.075 372 F CA 1.474 59.547 58.000 0.121 0.000 1.225 372 F CB 0.775 39.802 39.000 0.045 0.000 1.099 372 F HN 0.576 nan 8.300 nan 0.000 0.561 373 G N 3.278 111.845 108.800 -0.389 0.000 2.148 373 G HA2 -0.269 2.681 3.960 -1.684 0.000 0.254 373 G HA3 -0.269 2.681 3.960 -1.684 0.000 0.254 373 G C 0.207 174.980 174.900 -0.212 0.000 0.981 373 G CA 0.350 45.217 45.100 -0.388 0.000 0.670 373 G HN 1.129 nan 8.290 nan 0.000 0.528 374 S N -1.011 114.607 115.700 -0.136 0.000 2.645 374 S HA 0.582 4.042 4.470 -1.684 0.000 0.266 374 S C 1.358 175.863 174.600 -0.158 0.000 1.258 374 S CA 0.384 58.526 58.200 -0.098 0.000 0.990 374 S CB 1.907 65.091 63.200 -0.027 0.000 0.967 374 S HN 0.404 nan 8.310 nan 0.000 0.556 375 K N 0.378 120.711 120.400 -0.111 0.000 2.097 375 K HA -0.064 3.246 4.320 -1.684 0.000 0.205 375 K C 2.228 178.752 176.600 -0.127 0.000 1.050 375 K CA 1.156 57.374 56.287 -0.115 0.000 0.938 375 K CB -0.859 31.599 32.500 -0.070 0.000 0.718 375 K HN 0.755 nan 8.250 nan 0.000 0.442 376 A N 0.681 123.444 122.820 -0.095 0.000 1.908 376 A HA -0.247 3.063 4.320 -1.684 0.000 0.218 376 A C 2.026 179.426 177.584 -0.307 0.000 1.181 376 A CA 1.868 53.860 52.037 -0.075 0.000 0.627 376 A CB -0.956 18.084 19.000 0.067 0.000 0.818 376 A HN 0.643 nan 8.150 nan 0.000 0.445 377 H N -1.242 117.392 119.070 -0.725 0.000 2.270 377 H HA -0.137 3.409 4.556 -1.684 0.000 0.299 377 H C 2.148 177.104 175.328 -0.619 0.000 1.077 377 H CA 1.526 56.827 56.048 -1.245 0.000 1.294 377 H CB -0.113 29.065 29.762 -0.974 0.000 1.371 377 H HN 0.322 nan 8.280 nan 0.000 0.491 378 M N 1.085 120.417 119.600 -0.447 0.000 2.082 378 M HA -0.189 3.280 4.480 -1.684 0.000 0.258 378 M C 1.803 177.988 176.300 -0.193 0.000 1.069 378 M CA 1.334 56.416 55.300 -0.363 0.000 1.102 378 M CB -0.975 31.450 32.600 -0.292 0.000 1.336 378 M HN 0.371 nan 8.290 nan 0.000 0.404 379 D N -0.158 120.152 120.400 -0.151 0.000 2.092 379 D HA -0.184 3.445 4.640 -1.684 0.000 0.193 379 D C 2.069 178.346 176.300 -0.039 0.000 0.994 379 D CA 1.461 55.415 54.000 -0.078 0.000 0.828 379 D CB -0.396 40.373 40.800 -0.051 0.000 0.963 379 D HN 0.164 nan 8.370 nan 0.000 0.450 380 R N 0.607 121.088 120.500 -0.033 0.000 2.091 380 R HA -0.117 3.212 4.340 -1.684 0.000 0.238 380 R C 2.141 178.483 176.300 0.070 0.000 1.136 380 R CA 0.876 57.011 56.100 0.057 0.000 0.959 380 R CB -1.056 29.334 30.300 0.150 0.000 0.856 380 R HN 0.190 nan 8.270 nan 0.000 0.437 381 L N 0.683 121.934 121.223 0.047 0.000 2.042 381 L HA -0.109 3.221 4.340 -1.684 0.000 0.210 381 L C 2.050 178.998 176.870 0.130 0.000 1.076 381 L CA 2.158 57.069 54.840 0.117 0.000 0.749 381 L CB -0.734 41.362 42.059 0.062 0.000 0.893 381 L HN 0.285 nan 8.230 nan 0.000 0.432 382 E N -0.288 119.925 120.200 0.023 0.000 2.107 382 E HA -0.239 3.100 4.350 -1.684 0.000 0.191 382 E C 2.126 178.710 176.600 -0.027 0.000 0.982 382 E CA 1.435 57.817 56.400 -0.030 0.000 0.809 382 E CB -0.154 29.514 29.700 -0.054 0.000 0.756 382 E HN 0.632 nan 8.360 nan 0.000 0.459 383 E N -0.401 119.802 120.200 0.006 0.000 2.031 383 E HA -0.167 3.173 4.350 -1.684 0.000 0.193 383 E C 1.981 178.596 176.600 0.025 0.000 0.994 383 E CA 1.733 58.144 56.400 0.018 0.000 0.800 383 E CB -0.023 29.704 29.700 0.045 0.000 0.752 383 E HN 0.173 nan 8.360 nan 0.000 0.447 384 V N 1.375 121.314 119.914 0.042 0.000 2.343 384 V HA -0.287 2.822 4.120 -1.684 0.000 0.247 384 V C 2.298 178.382 176.094 -0.016 0.000 1.051 384 V CA 2.182 64.479 62.300 -0.006 0.000 1.036 384 V CB -1.010 30.739 31.823 -0.122 0.000 0.654 384 V HN 0.409 nan 8.190 nan 0.000 0.451 385 N N 0.032 118.723 118.700 -0.015 0.000 2.018 385 N HA -0.234 3.495 4.740 -1.684 0.000 0.196 385 N C 1.944 177.311 175.510 -0.237 0.000 1.043 385 N CA 1.453 54.292 53.050 -0.352 0.000 0.856 385 N CB -0.064 38.065 38.487 -0.596 0.000 1.042 385 N HN 0.215 nan 8.380 nan 0.000 0.423 386 K N 0.815 121.129 120.400 -0.144 0.000 2.097 386 K HA -0.159 3.151 4.320 -1.684 0.000 0.206 386 K C 1.865 178.439 176.600 -0.043 0.000 1.049 386 K CA 0.980 57.211 56.287 -0.093 0.000 0.933 386 K CB -0.358 32.105 32.500 -0.062 0.000 0.717 386 K HN 0.466 nan 8.250 nan 0.000 0.442 387 E N 0.535 120.731 120.200 -0.007 0.000 2.110 387 E HA -0.122 3.217 4.350 -1.684 0.000 0.193 387 E C 2.035 178.668 176.600 0.054 0.000 0.988 387 E CA 0.739 57.164 56.400 0.043 0.000 0.804 387 E CB 0.037 29.796 29.700 0.098 0.000 0.745 387 E HN 0.220 nan 8.360 nan 0.000 0.458 388 I N 0.758 121.353 120.570 0.042 0.000 2.202 388 I HA -0.236 2.923 4.170 -1.684 0.000 0.242 388 I C 2.364 178.492 176.117 0.017 0.000 1.091 388 I CA 1.126 62.464 61.300 0.063 0.000 1.368 388 I CB -0.324 37.718 38.000 0.070 0.000 1.058 388 I HN 0.136 nan 8.210 nan 0.000 0.410 389 E N 0.247 120.425 120.200 -0.036 0.000 2.097 389 E HA -0.268 3.071 4.350 -1.684 0.000 0.196 389 E C 2.287 178.875 176.600 -0.019 0.000 1.000 389 E CA 1.918 58.291 56.400 -0.045 0.000 0.804 389 E CB -0.089 29.561 29.700 -0.082 0.000 0.740 389 E HN 0.342 nan 8.360 nan 0.000 0.454 390 S N -0.517 115.177 115.700 -0.011 0.000 2.371 390 S HA -0.087 3.373 4.470 -1.684 0.000 0.221 390 S C 2.121 176.728 174.600 0.012 0.000 1.036 390 S CA 1.607 59.807 58.200 -0.001 0.000 0.965 390 S CB -0.069 63.131 63.200 -0.000 0.000 0.845 390 S HN 0.419 nan 8.310 nan 0.000 0.475 391 T N -1.273 113.297 114.554 0.027 0.000 3.044 391 T HA 0.199 3.539 4.350 -1.684 0.000 0.250 391 T C 1.062 175.784 174.700 0.036 0.000 1.081 391 T CA 1.186 63.306 62.100 0.033 0.000 1.040 391 T CB -0.128 68.767 68.868 0.045 0.000 0.962 391 T HN 1.158 nan 8.240 nan 0.000 0.506 392 S N -1.256 114.471 115.700 0.045 0.000 3.171 392 S HA -0.173 3.287 4.470 -1.684 0.000 0.279 392 S C 0.247 174.894 174.600 0.078 0.000 1.294 392 S CA 1.266 59.496 58.200 0.050 0.000 1.077 392 S CB -2.715 60.504 63.200 0.031 0.000 1.298 392 S HN 1.217 nan 8.310 nan 0.000 0.666 393 T N -0.487 114.135 114.554 0.113 0.000 2.661 393 T HA 0.637 3.977 4.350 -1.684 0.000 0.305 393 T C -1.676 173.196 174.700 0.286 0.000 1.535 393 T CA 0.100 62.302 62.100 0.170 0.000 1.000 393 T CB 0.890 69.785 68.868 0.045 0.000 1.811 393 T HN 1.637 nan 8.240 nan 0.000 0.471 394 Y N -0.729 119.583 120.300 0.019 0.000 2.788 394 Y HA 0.820 4.360 4.550 -1.682 0.000 0.335 394 Y C -1.804 174.115 175.900 0.032 0.000 1.287 394 Y CA -1.252 56.870 58.100 0.037 0.000 1.068 394 Y CB 0.897 39.398 38.460 0.069 0.000 1.340 394 Y HN 0.448 nan 8.280 nan 0.000 0.449 395 Q N 2.022 121.855 119.800 0.055 0.000 2.353 395 Q HA 0.435 3.764 4.340 -1.684 0.000 0.268 395 Q C -1.147 174.885 176.000 0.053 0.000 1.045 395 Q CA -0.909 54.873 55.803 -0.035 0.000 0.811 395 Q CB 2.953 31.712 28.738 0.034 0.000 1.305 395 Q HN 0.625 nan 8.270 nan 0.000 0.447 396 L N 1.816 123.032 121.223 -0.012 0.000 2.395 396 L HA 0.310 3.639 4.340 -1.684 0.000 0.269 396 L C 0.656 177.554 176.870 0.046 0.000 1.133 396 L CA -0.234 54.645 54.840 0.066 0.000 0.812 396 L CB 0.384 42.455 42.059 0.020 0.000 1.125 396 L HN 0.331 nan 8.230 nan 0.000 0.452 397 K N 1.631 122.057 120.400 0.043 0.000 2.202 397 K HA 0.054 3.363 4.320 -1.684 0.000 0.264 397 K C 0.793 177.381 176.600 -0.020 0.000 1.010 397 K CA -0.432 55.864 56.287 0.015 0.000 0.940 397 K CB 0.653 33.157 32.500 0.005 0.000 0.983 397 K HN 0.375 nan 8.250 nan 0.000 0.475 398 D N 0.896 121.287 120.400 -0.016 0.000 2.133 398 D HA -0.187 3.442 4.640 -1.684 0.000 0.192 398 D C 1.663 177.946 176.300 -0.028 0.000 1.001 398 D CA 2.303 56.286 54.000 -0.029 0.000 0.844 398 D CB -0.335 40.454 40.800 -0.018 0.000 0.944 398 D HN 0.749 nan 8.370 nan 0.000 0.447 399 T N -0.598 113.944 114.554 -0.020 0.000 2.699 399 T HA -0.209 3.130 4.350 -1.684 0.000 0.268 399 T C 1.789 176.454 174.700 -0.058 0.000 1.036 399 T CA 1.485 63.586 62.100 0.002 0.000 1.147 399 T CB -0.447 68.447 68.868 0.044 0.000 0.862 399 T HN 0.289 nan 8.240 nan 0.000 0.446 400 E N 0.821 120.894 120.200 -0.212 0.000 2.107 400 E HA 0.049 3.389 4.350 -1.684 0.000 0.191 400 E C 2.133 178.790 176.600 0.095 0.000 0.982 400 E CA 0.761 57.047 56.400 -0.190 0.000 0.809 400 E CB -0.294 29.329 29.700 -0.127 0.000 0.756 400 E HN 0.311 nan 8.360 nan 0.000 0.459 401 L N 1.285 122.501 121.223 -0.012 0.000 2.012 401 L HA -0.172 3.158 4.340 -1.684 0.000 0.210 401 L C 2.068 178.909 176.870 -0.049 0.000 1.073 401 L CA 1.622 56.407 54.840 -0.091 0.000 0.748 401 L CB -0.274 41.693 42.059 -0.154 0.000 0.891 401 L HN 0.107 nan 8.230 nan 0.000 0.431 402 I N -1.732 118.840 120.570 0.003 0.000 2.226 402 I HA -0.339 2.820 4.170 -1.684 0.000 0.245 402 I C 2.392 178.604 176.117 0.159 0.000 1.100 402 I CA 1.678 63.000 61.300 0.037 0.000 1.374 402 I CB -0.465 37.557 38.000 0.037 0.000 1.057 402 I HN 0.375 nan 8.210 nan 0.000 0.413 403 Y N 1.587 121.968 120.300 0.136 0.000 2.181 403 Y HA -0.163 3.376 4.550 -1.684 0.000 0.288 403 Y C 2.372 178.471 175.900 0.331 0.000 1.146 403 Y CA 1.639 59.908 58.100 0.282 0.000 1.164 403 Y CB -0.706 37.925 38.460 0.284 0.000 0.982 403 Y HN 0.069 nan 8.280 nan 0.000 0.515 404 G N -0.020 108.970 108.800 0.317 0.000 2.421 404 G HA2 -0.267 2.682 3.960 -1.684 0.000 0.216 404 G HA3 -0.267 2.682 3.960 -1.684 0.000 0.216 404 G C 1.821 176.699 174.900 -0.038 0.000 1.171 404 G CA 1.026 46.192 45.100 0.109 0.000 0.775 404 G HN 0.605 nan 8.290 nan 0.000 0.543 405 A N 0.815 123.601 122.820 -0.056 0.000 1.902 405 A HA -0.024 3.285 4.320 -1.684 0.000 0.217 405 A C 2.309 179.939 177.584 0.078 0.000 1.181 405 A CA 1.996 53.992 52.037 -0.068 0.000 0.623 405 A CB -0.367 18.591 19.000 -0.071 0.000 0.818 405 A HN 0.379 nan 8.150 nan 0.000 0.443 406 K N -1.429 119.058 120.400 0.146 0.000 2.097 406 K HA -0.167 3.142 4.320 -1.684 0.000 0.206 406 K C 1.911 178.623 176.600 0.188 0.000 1.049 406 K CA 1.730 58.182 56.287 0.275 0.000 0.933 406 K CB -0.296 32.376 32.500 0.287 0.000 0.717 406 K HN 0.661 nan 8.250 nan 0.000 0.442 407 H N -0.070 118.952 119.070 -0.081 0.000 2.470 407 H HA 0.060 3.606 4.556 -1.685 0.000 0.289 407 H C 1.900 177.129 175.328 -0.165 0.000 1.033 407 H CA 1.066 56.959 56.048 -0.258 0.000 1.331 407 H CB -0.001 29.501 29.762 -0.433 0.000 1.414 407 H HN 0.242 nan 8.280 nan 0.000 0.545 408 A N 0.471 123.255 122.820 -0.060 0.000 1.908 408 A HA -0.215 3.094 4.320 -1.684 0.000 0.218 408 A C 2.028 179.684 177.584 0.120 0.000 1.181 408 A CA 1.550 53.459 52.037 -0.213 0.000 0.627 408 A CB -0.921 17.590 19.000 -0.816 0.000 0.818 408 A HN 0.613 nan 8.150 nan 0.000 0.445 409 W N 0.756 122.102 121.300 0.076 0.000 2.379 409 W HA -0.069 3.582 4.660 -1.680 0.000 0.307 409 W C 2.318 178.793 176.519 -0.074 0.000 1.200 409 W CA 1.370 58.761 57.345 0.077 0.000 1.297 409 W CB -0.698 28.777 29.460 0.025 0.000 1.140 409 W HN 0.341 nan 8.180 nan 0.000 0.507 410 R N 0.280 120.708 120.500 -0.120 0.000 2.139 410 R HA -0.186 3.143 4.340 -1.684 0.000 0.243 410 R C 1.353 177.477 176.300 -0.293 0.000 1.145 410 R CA 1.761 57.538 56.100 -0.539 0.000 0.976 410 R CB -0.443 29.143 30.300 -1.190 0.000 0.866 410 R HN 0.124 nan 8.270 nan 0.000 0.449 411 N N -0.023 118.584 118.700 -0.155 0.000 2.336 411 N HA 0.036 3.765 4.740 -1.684 0.000 0.189 411 N C -0.433 175.043 175.510 -0.057 0.000 1.113 411 N CA 0.436 53.421 53.050 -0.109 0.000 0.858 411 N CB 0.715 39.151 38.487 -0.085 0.000 0.970 411 N HN 0.114 nan 8.380 nan 0.000 0.471 412 A N 1.179 124.014 122.820 0.025 0.000 2.545 412 A HA 0.164 3.474 4.320 -1.684 0.000 0.297 412 A C 1.450 179.019 177.584 -0.025 0.000 1.340 412 A CA -0.197 51.855 52.037 0.025 0.000 1.016 412 A CB -0.254 18.808 19.000 0.104 0.000 1.122 412 A HN 0.273 nan 8.150 nan 0.000 0.537 413 S N 2.654 118.301 115.700 -0.089 0.000 2.442 413 S HA -0.164 3.296 4.470 -1.684 0.000 0.236 413 S C 1.442 175.992 174.600 -0.083 0.000 1.007 413 S CA 1.142 59.290 58.200 -0.086 0.000 0.965 413 S CB -0.215 62.903 63.200 -0.137 0.000 0.773 413 S HN 0.753 nan 8.310 nan 0.000 0.504 414 R N -0.401 120.012 120.500 -0.146 0.000 2.317 414 R HA 0.266 3.595 4.340 -1.684 0.000 0.208 414 R C 0.027 176.328 176.300 0.002 0.000 0.914 414 R CA -0.033 55.991 56.100 -0.127 0.000 1.060 414 R CB -0.164 29.830 30.300 -0.510 0.000 1.015 414 R HN 0.413 nan 8.270 nan 0.000 0.498 415 C N 0.579 119.870 119.300 -0.015 0.000 2.265 415 C HA 0.224 3.674 4.460 -1.684 0.000 0.332 415 C C 1.831 176.789 174.990 -0.054 0.000 1.248 415 C CA -0.672 58.363 59.018 0.029 0.000 1.727 415 C CB 0.657 28.476 27.740 0.131 0.000 2.348 415 C HN 0.278 nan 8.230 nan 0.000 0.519 416 V N 5.966 125.809 119.914 -0.120 0.000 3.461 416 V HA 0.213 3.323 4.120 -1.684 0.000 0.267 416 V C 1.721 177.849 176.094 0.057 0.000 1.186 416 V CA 2.044 64.184 62.300 -0.267 0.000 1.154 416 V CB -0.123 31.552 31.823 -0.247 0.000 0.802 416 V HN 1.065 nan 8.190 nan 0.000 0.474 417 G N -0.563 108.292 108.800 0.092 0.000 3.448 417 G HA2 0.064 3.014 3.960 -1.684 0.000 0.261 417 G HA3 0.064 3.014 3.960 -1.684 0.000 0.261 417 G C 1.205 176.119 174.900 0.023 0.000 1.173 417 G CA -0.339 44.821 45.100 0.100 0.000 0.835 417 G HN 0.442 nan 8.290 nan 0.000 0.534 418 R N -0.186 120.260 120.500 -0.090 0.000 2.285 418 R HA 0.120 3.450 4.340 -1.684 0.000 0.213 418 R C 2.019 177.811 176.300 -0.848 0.000 1.068 418 R CA 0.170 55.919 56.100 -0.583 0.000 1.004 418 R CB -0.151 29.863 30.300 -0.477 0.000 0.873 418 R HN 0.446 nan 8.270 nan 0.000 0.467 419 I N 1.011 121.226 120.570 -0.592 0.000 2.567 419 I HA -0.258 2.902 4.170 -1.684 0.000 0.257 419 I C 1.255 177.213 176.117 -0.264 0.000 1.184 419 I CA 1.287 62.380 61.300 -0.344 0.000 1.451 419 I CB 0.158 38.129 38.000 -0.049 0.000 1.089 419 I HN 0.210 nan 8.210 nan 0.000 0.441 420 Q N 0.467 120.046 119.800 -0.367 0.000 2.403 420 Q HA -0.109 3.221 4.340 -1.684 0.000 0.203 420 Q C 1.650 177.147 176.000 -0.839 0.000 0.932 420 Q CA 0.455 56.028 55.803 -0.383 0.000 0.945 420 Q CB -0.243 28.421 28.738 -0.123 0.000 1.045 420 Q HN 0.787 nan 8.270 nan 0.000 0.511 421 W N 1.422 121.941 121.300 -1.302 0.000 2.308 421 W HA -0.234 3.415 4.660 -1.685 0.000 0.301 421 W C 1.290 177.467 176.519 -0.569 0.000 1.220 421 W CA 1.635 58.111 57.345 -1.447 0.000 1.240 421 W CB -1.314 27.470 29.460 -1.126 0.000 1.142 421 W HN 0.171 nan 8.180 nan 0.000 0.521 422 S N 0.726 115.456 115.700 -1.617 0.000 2.561 422 S HA 0.016 3.475 4.470 -1.684 0.000 0.225 422 S C 0.677 174.955 174.600 -0.536 0.000 0.977 422 S CA 0.330 57.743 58.200 -1.310 0.000 0.926 422 S CB -0.452 61.901 63.200 -1.412 0.000 0.769 422 S HN 0.296 nan 8.310 nan 0.000 0.533 423 K N 1.399 121.595 120.400 -0.340 0.000 2.385 423 K HA 0.480 3.790 4.320 -1.684 0.000 0.229 423 K C -1.334 175.318 176.600 0.087 0.000 1.089 423 K CA -0.345 55.883 56.287 -0.099 0.000 1.060 423 K CB 0.848 33.324 32.500 -0.040 0.000 1.698 423 K HN 0.197 nan 8.250 nan 0.000 0.469 424 L N 1.674 122.941 121.223 0.073 0.000 2.376 424 L HA 0.318 3.647 4.340 -1.684 0.000 0.275 424 L C -1.092 175.752 176.870 -0.045 0.000 0.987 424 L CA -0.588 54.328 54.840 0.125 0.000 0.828 424 L CB 1.802 44.007 42.059 0.244 0.000 1.249 424 L HN 0.272 nan 8.230 nan 0.000 0.409 425 Q N 3.446 123.169 119.800 -0.128 0.000 2.314 425 Q HA 0.485 3.815 4.340 -1.684 0.000 0.257 425 Q C -1.489 174.155 176.000 -0.593 0.000 0.975 425 Q CA -0.121 55.455 55.803 -0.379 0.000 0.933 425 Q CB 1.093 29.561 28.738 -0.451 0.000 1.195 425 Q HN 0.540 nan 8.270 nan 0.000 0.426 426 V N 6.008 125.605 119.914 -0.529 0.000 2.383 426 V HA 0.388 3.497 4.120 -1.684 0.000 0.275 426 V C -0.610 175.146 176.094 -0.563 0.000 1.036 426 V CA -0.517 61.514 62.300 -0.449 0.000 0.889 426 V CB 0.348 32.027 31.823 -0.239 0.000 0.985 426 V HN 0.624 nan 8.190 nan 0.000 0.459 427 F N 2.691 122.512 119.950 -0.215 0.000 2.385 427 F HA 0.367 3.888 4.527 -1.677 0.000 0.360 427 F C 0.465 176.100 175.800 -0.276 0.000 1.122 427 F CA -1.200 56.669 58.000 -0.219 0.000 1.090 427 F CB 1.046 39.926 39.000 -0.199 0.000 1.150 427 F HN 0.436 nan 8.300 nan 0.000 0.472 428 D N 3.210 123.578 120.400 -0.053 0.000 2.352 428 D HA 0.363 3.992 4.640 -1.684 0.000 0.245 428 D C 0.173 176.313 176.300 -0.268 0.000 1.224 428 D CA 0.150 54.045 54.000 -0.174 0.000 0.879 428 D CB 1.133 41.870 40.800 -0.105 0.000 1.057 428 D HN 0.612 nan 8.370 nan 0.000 0.491 429 A N 4.611 127.103 122.820 -0.547 0.000 2.630 429 A HA 0.154 3.464 4.320 -1.684 0.000 0.290 429 A C 1.560 178.868 177.584 -0.460 0.000 1.267 429 A CA -0.399 51.092 52.037 -0.909 0.000 0.950 429 A CB 0.029 17.997 19.000 -1.721 0.000 1.144 429 A HN 0.551 nan 8.150 nan 0.000 0.527 430 R N 0.666 121.008 120.500 -0.265 0.000 2.328 430 R HA -0.080 3.249 4.340 -1.684 0.000 0.207 430 R C 0.635 176.887 176.300 -0.079 0.000 1.056 430 R CA 1.186 57.196 56.100 -0.150 0.000 1.016 430 R CB 0.039 30.294 30.300 -0.075 0.000 0.872 430 R HN 0.663 nan 8.270 nan 0.000 0.471 431 D N -0.711 119.672 120.400 -0.028 0.000 2.349 431 D HA -0.049 3.580 4.640 -1.684 0.000 0.214 431 D C 0.294 176.670 176.300 0.127 0.000 1.063 431 D CA -0.300 53.737 54.000 0.062 0.000 0.847 431 D CB -0.497 40.362 40.800 0.097 0.000 0.933 431 D HN -0.010 nan 8.370 nan 0.000 0.513 432 C N 1.400 120.765 119.300 0.109 0.000 2.644 432 C HA 0.430 3.880 4.460 -1.684 0.000 0.417 432 C C 1.895 177.041 174.990 0.260 0.000 1.304 432 C CA 0.828 59.987 59.018 0.236 0.000 2.035 432 C CB 0.097 27.995 27.740 0.263 0.000 2.673 432 C HN 0.566 nan 8.230 nan 0.000 0.602 433 T N 0.292 115.042 114.554 0.326 0.000 2.966 433 T HA 0.258 3.598 4.350 -1.684 0.000 0.254 433 T C 0.365 175.239 174.700 0.290 0.000 0.961 433 T CA 0.654 62.963 62.100 0.348 0.000 0.915 433 T CB -0.129 68.871 68.868 0.218 0.000 1.186 433 T HN 0.889 nan 8.240 nan 0.000 0.505 434 T N -1.701 113.007 114.554 0.256 0.000 2.887 434 T HA 0.806 4.146 4.350 -1.684 0.000 0.292 434 T C 1.393 176.191 174.700 0.163 0.000 1.087 434 T CA -0.201 62.008 62.100 0.183 0.000 1.009 434 T CB 1.437 70.420 68.868 0.191 0.000 1.203 434 T HN 0.112 nan 8.240 nan 0.000 0.518 435 A N -0.153 122.744 122.820 0.128 0.000 2.015 435 A HA -0.002 3.308 4.320 -1.684 0.000 0.219 435 A C 1.935 179.503 177.584 -0.026 0.000 1.163 435 A CA 1.609 53.690 52.037 0.073 0.000 0.646 435 A CB -1.339 17.748 19.000 0.145 0.000 0.806 435 A HN 0.985 nan 8.150 nan 0.000 0.448 436 H N -0.847 118.299 119.070 0.127 0.000 2.395 436 H HA 0.046 5.268 4.556 1.110 0.000 0.299 436 H C 2.377 177.732 175.328 0.046 0.000 1.070 436 H CA 1.387 57.470 56.048 0.058 0.000 1.356 436 H CB -0.216 29.647 29.762 0.168 0.000 1.401 436 H HN 0.472 nan 8.280 nan 0.000 0.524 437 G N 0.115 109.045 108.800 0.216 0.000 2.418 437 G HA2 -0.257 2.693 3.960 -1.684 0.000 0.217 437 G HA3 -0.257 2.693 3.960 -1.684 0.000 0.217 437 G C 1.605 176.662 174.900 0.261 0.000 1.158 437 G CA 0.948 46.178 45.100 0.215 0.000 0.771 437 G HN 0.280 nan 8.290 nan 0.000 0.545 438 M N -0.509 119.185 119.600 0.156 0.000 2.117 438 M HA 0.061 3.531 4.480 -1.684 0.000 0.262 438 M C 2.304 178.639 176.300 0.058 0.000 1.065 438 M CA 1.196 56.531 55.300 0.058 0.000 1.114 438 M CB -0.393 32.008 32.600 -0.331 0.000 1.361 438 M HN 0.295 nan 8.290 nan 0.000 0.408 439 F N 1.543 121.295 119.950 -0.329 0.000 2.095 439 F HA -0.299 3.308 4.527 -1.533 0.000 0.298 439 F C 2.124 177.814 175.800 -0.184 0.000 1.104 439 F CA 2.073 59.792 58.000 -0.467 0.000 1.232 439 F CB -0.370 37.928 39.000 -1.169 0.000 0.987 439 F HN 0.171 nan 8.300 nan 0.000 0.475 440 N N -0.305 118.278 118.700 -0.194 0.000 2.069 440 N HA -0.277 3.452 4.740 -1.684 0.000 0.191 440 N C 1.838 177.200 175.510 -0.247 0.000 1.031 440 N CA 2.207 55.105 53.050 -0.254 0.000 0.852 440 N CB -0.840 37.568 38.487 -0.131 0.000 1.018 440 N HN 0.522 nan 8.380 nan 0.000 0.423 441 Y N 0.278 120.530 120.300 -0.080 0.000 2.181 441 Y HA -0.039 3.496 4.550 -1.692 0.000 0.288 441 Y C 2.232 178.072 175.900 -0.099 0.000 1.146 441 Y CA 1.064 59.127 58.100 -0.062 0.000 1.164 441 Y CB -0.059 38.467 38.460 0.109 0.000 0.982 441 Y HN 0.119 nan 8.280 nan 0.000 0.515 442 I N -1.638 118.983 120.570 0.085 0.000 2.252 442 I HA -0.331 2.829 4.170 -1.684 0.000 0.245 442 I C 2.274 178.294 176.117 -0.163 0.000 1.102 442 I CA 0.777 62.059 61.300 -0.029 0.000 1.385 442 I CB -0.467 37.502 38.000 -0.053 0.000 1.064 442 I HN 0.309 nan 8.210 nan 0.000 0.414 443 C N 0.881 119.953 119.300 -0.381 0.000 2.413 443 C HA -0.149 3.300 4.460 -1.684 0.000 0.276 443 C C 2.614 177.491 174.990 -0.189 0.000 1.248 443 C CA 0.937 59.735 59.018 -0.366 0.000 1.742 443 C CB -1.411 25.983 27.740 -0.577 0.000 2.017 443 C HN 0.549 nan 8.230 nan 0.000 0.481 444 N N -0.173 118.406 118.700 -0.202 0.000 2.166 444 N HA -0.137 3.593 4.740 -1.684 0.000 0.186 444 N C 1.433 176.855 175.510 -0.147 0.000 1.019 444 N CA 1.428 54.359 53.050 -0.198 0.000 0.856 444 N CB -0.799 37.505 38.487 -0.306 0.000 0.993 444 N HN 0.769 nan 8.380 nan 0.000 0.426 445 H N 0.224 119.162 119.070 -0.220 0.000 2.293 445 H HA -0.003 3.542 4.556 -1.684 0.000 0.300 445 H C 1.831 177.194 175.328 0.059 0.000 1.082 445 H CA 1.525 57.528 56.048 -0.076 0.000 1.308 445 H CB 0.075 29.831 29.762 -0.009 0.000 1.375 445 H HN -0.101 nan 8.280 nan 0.000 0.495 446 V N 1.053 121.118 119.914 0.251 0.000 2.332 446 V HA -0.274 2.836 4.120 -1.684 0.000 0.248 446 V C 2.497 178.666 176.094 0.125 0.000 1.055 446 V CA 2.297 64.699 62.300 0.170 0.000 1.038 446 V CB -0.541 31.300 31.823 0.030 0.000 0.651 446 V HN 0.431 nan 8.190 nan 0.000 0.450 447 K N -1.025 119.419 120.400 0.073 0.000 2.025 447 K HA -0.221 3.089 4.320 -1.684 0.000 0.207 447 K C 2.271 178.914 176.600 0.072 0.000 1.049 447 K CA 1.770 58.086 56.287 0.049 0.000 0.933 447 K CB -0.332 32.176 32.500 0.014 0.000 0.714 447 K HN 0.508 nan 8.250 nan 0.000 0.438 448 Y N 0.776 121.082 120.300 0.010 0.000 2.114 448 Y HA -0.212 3.326 4.550 -1.686 0.000 0.284 448 Y C 1.984 177.936 175.900 0.086 0.000 1.143 448 Y CA 1.900 60.032 58.100 0.053 0.000 1.135 448 Y CB -0.450 38.068 38.460 0.097 0.000 0.980 448 Y HN 0.152 nan 8.280 nan 0.000 0.499 449 A N -0.994 121.918 122.820 0.152 0.000 1.930 449 A HA -0.120 3.190 4.320 -1.684 0.000 0.217 449 A C 2.196 179.806 177.584 0.044 0.000 1.175 449 A CA 2.003 54.097 52.037 0.096 0.000 0.627 449 A CB -1.229 17.910 19.000 0.233 0.000 0.815 449 A HN 0.510 nan 8.150 nan 0.000 0.443 450 T N -0.011 114.580 114.554 0.061 0.000 2.746 450 T HA -0.125 3.215 4.350 -1.684 0.000 0.267 450 T C 1.083 175.776 174.700 -0.012 0.000 1.039 450 T CA 1.315 63.445 62.100 0.049 0.000 1.142 450 T CB -0.426 68.474 68.868 0.054 0.000 0.866 450 T HN 0.646 nan 8.240 nan 0.000 0.444 451 N N 1.212 119.873 118.700 -0.065 0.000 2.714 451 N HA -0.230 3.499 4.740 -1.684 0.000 0.252 451 N C -0.200 175.273 175.510 -0.060 0.000 1.014 451 N CA 0.735 53.724 53.050 -0.102 0.000 0.735 451 N CB -1.511 36.874 38.487 -0.171 0.000 0.924 451 N HN 0.585 nan 8.380 nan 0.000 0.540 452 K N -2.384 117.995 120.400 -0.036 0.000 3.048 452 K HA -0.244 3.066 4.320 -1.684 0.000 0.274 452 K C 1.048 177.627 176.600 -0.035 0.000 1.098 452 K CA 1.097 57.365 56.287 -0.030 0.000 0.807 452 K CB -1.699 30.781 32.500 -0.033 0.000 1.217 452 K HN 0.948 nan 8.250 nan 0.000 0.477 453 G N 0.572 109.355 108.800 -0.029 0.000 2.253 453 G HA2 -0.295 2.654 3.960 -1.684 0.000 0.209 453 G HA3 -0.295 2.654 3.960 -1.684 0.000 0.209 453 G C -0.171 174.704 174.900 -0.041 0.000 0.997 453 G CA 0.066 45.147 45.100 -0.032 0.000 0.640 453 G HN 0.454 nan 8.290 nan 0.000 0.496 454 N N 1.493 120.159 118.700 -0.058 0.000 3.083 454 N HA 0.467 4.196 4.740 -1.684 0.000 0.260 454 N C 0.675 176.142 175.510 -0.071 0.000 1.163 454 N CA -0.583 52.413 53.050 -0.089 0.000 1.060 454 N CB -0.137 38.296 38.487 -0.090 0.000 1.345 454 N HN 0.335 nan 8.380 nan 0.000 0.515 455 L N 1.999 123.205 121.223 -0.029 0.000 2.543 455 L HA 0.059 3.388 4.340 -1.684 0.000 0.285 455 L C 0.578 177.549 176.870 0.168 0.000 1.236 455 L CA 0.464 55.363 54.840 0.097 0.000 0.871 455 L CB 0.132 42.345 42.059 0.257 0.000 1.121 455 L HN 0.389 nan 8.230 nan 0.000 0.501 456 R N 1.653 122.250 120.500 0.161 0.000 2.561 456 R HA 0.360 3.689 4.340 -1.684 0.000 0.297 456 R C -0.724 175.716 176.300 0.234 0.000 0.969 456 R CA -0.650 55.566 56.100 0.192 0.000 0.879 456 R CB 2.057 32.335 30.300 -0.037 0.000 1.178 456 R HN 0.578 nan 8.270 nan 0.000 0.445 457 S N 1.469 117.316 115.700 0.245 0.000 2.549 457 S HA 0.479 3.938 4.470 -1.684 0.000 0.283 457 S C -0.213 174.421 174.600 0.057 0.000 1.320 457 S CA -0.233 58.012 58.200 0.074 0.000 1.058 457 S CB 1.223 64.427 63.200 0.005 0.000 0.882 457 S HN 0.711 nan 8.310 nan 0.000 0.498 458 A N 2.425 125.231 122.820 -0.022 0.000 2.610 458 A HA 0.831 4.140 4.320 -1.684 0.000 0.291 458 A C -1.321 176.244 177.584 -0.033 0.000 1.086 458 A CA -0.685 51.275 52.037 -0.128 0.000 0.677 458 A CB 1.161 20.047 19.000 -0.190 0.000 1.278 458 A HN 0.806 nan 8.150 nan 0.000 0.414 459 I N 0.128 120.676 120.570 -0.037 0.000 2.722 459 I HA 0.665 3.825 4.170 -1.684 0.000 0.295 459 I C -1.210 174.984 176.117 0.128 0.000 1.161 459 I CA -0.134 61.272 61.300 0.176 0.000 1.032 459 I CB 2.451 40.514 38.000 0.104 0.000 1.244 459 I HN 0.600 nan 8.210 nan 0.000 0.421 460 T N 7.710 122.368 114.554 0.175 0.000 2.786 460 T HA 0.565 3.904 4.350 -1.684 0.000 0.283 460 T C -0.415 174.062 174.700 -0.372 0.000 0.992 460 T CA -0.225 61.830 62.100 -0.075 0.000 0.954 460 T CB 0.911 69.741 68.868 -0.063 0.000 0.934 460 T HN 0.299 nan 8.240 nan 0.000 0.440 461 I N 4.243 124.522 120.570 -0.484 0.000 2.328 461 I HA 0.389 3.549 4.170 -1.684 0.000 0.287 461 I C -0.391 175.379 176.117 -0.578 0.000 1.012 461 I CA -0.640 60.371 61.300 -0.481 0.000 1.195 461 I CB 0.511 38.199 38.000 -0.521 0.000 1.350 461 I HN 0.454 nan 8.210 nan 0.000 0.464 462 F N 6.741 126.563 119.950 -0.215 0.000 2.368 462 F HA 0.407 3.930 4.527 -1.673 0.000 0.308 462 F C -1.811 173.815 175.800 -0.291 0.000 1.198 462 F CA -2.300 55.491 58.000 -0.348 0.000 1.130 462 F CB -0.254 38.552 39.000 -0.323 0.000 1.300 462 F HN 0.237 nan 8.300 nan 0.000 0.537 463 P HA -0.027 nan 4.420 nan 0.000 0.264 463 P C -0.983 176.337 177.300 0.033 0.000 1.183 463 P CA -0.050 62.915 63.100 -0.226 0.000 0.763 463 P CB 0.173 31.589 31.700 -0.472 0.000 0.807 464 Q N 2.971 122.796 119.800 0.041 0.000 2.443 464 Q HA 0.155 3.484 4.340 -1.684 0.000 0.232 464 Q C 0.178 176.114 176.000 -0.107 0.000 1.026 464 Q CA -0.628 55.023 55.803 -0.255 0.000 0.924 464 Q CB 0.750 29.052 28.738 -0.727 0.000 1.256 464 Q HN 0.325 nan 8.270 nan 0.000 0.519 465 R N 0.213 120.619 120.500 -0.157 0.000 2.643 465 R HA 0.049 3.379 4.340 -1.684 0.000 0.270 465 R C 0.103 176.372 176.300 -0.051 0.000 1.061 465 R CA 0.934 57.009 56.100 -0.042 0.000 1.107 465 R CB 0.589 30.855 30.300 -0.056 0.000 0.999 465 R HN 0.982 nan 8.270 nan 0.000 0.460 466 T N -0.749 113.813 114.554 0.013 0.000 3.518 466 T HA 0.036 3.375 4.350 -1.684 0.000 0.211 466 T C 0.678 175.390 174.700 0.020 0.000 0.940 466 T CA 0.290 62.390 62.100 0.000 0.000 1.307 466 T CB -0.258 68.604 68.868 -0.009 0.000 1.392 466 T HN 0.733 nan 8.240 nan 0.000 0.382 467 D N 0.457 120.896 120.400 0.066 0.000 2.440 467 D HA 0.411 4.040 4.640 -1.684 0.000 0.216 467 D C 1.499 177.853 176.300 0.090 0.000 1.150 467 D CA 0.319 54.366 54.000 0.079 0.000 0.832 467 D CB -0.185 40.677 40.800 0.103 0.000 0.992 467 D HN 0.865 nan 8.370 nan 0.000 0.502 468 G N 0.753 109.604 108.800 0.084 0.000 2.189 468 G HA2 -0.407 2.543 3.960 -1.684 0.000 0.267 468 G HA3 -0.407 2.543 3.960 -1.684 0.000 0.267 468 G C 1.069 176.000 174.900 0.051 0.000 0.975 468 G CA 0.628 45.761 45.100 0.056 0.000 0.644 468 G HN 0.454 nan 8.290 nan 0.000 0.537 469 K N -0.555 119.899 120.400 0.089 0.000 2.355 469 K HA 0.213 3.522 4.320 -1.684 0.000 0.198 469 K C 0.231 176.666 176.600 -0.275 0.000 1.039 469 K CA 0.249 56.499 56.287 -0.062 0.000 1.075 469 K CB 0.402 32.850 32.500 -0.086 0.000 0.870 469 K HN 0.543 nan 8.250 nan 0.000 0.540 470 H N 0.318 119.385 119.070 -0.006 0.000 2.471 470 H HA 0.236 3.781 4.556 -1.686 0.000 0.234 470 H C -1.436 173.875 175.328 -0.028 0.000 1.388 470 H CA -0.838 55.187 56.048 -0.038 0.000 1.198 470 H CB 0.178 29.938 29.762 -0.004 0.000 1.714 470 H HN -0.048 nan 8.280 nan 0.000 0.536 471 D N 0.356 120.776 120.400 0.033 0.000 2.210 471 D HA 0.212 3.842 4.640 -1.684 0.000 0.249 471 D C -0.274 176.029 176.300 0.005 0.000 1.078 471 D CA -0.300 53.752 54.000 0.086 0.000 0.875 471 D CB 0.898 41.736 40.800 0.064 0.000 1.175 471 D HN 0.115 nan 8.370 nan 0.000 0.440 472 F N 2.161 122.133 119.950 0.038 0.000 2.404 472 F HA 0.463 3.974 4.527 -1.694 0.000 0.345 472 F C 0.847 176.660 175.800 0.021 0.000 1.110 472 F CA -0.265 57.735 58.000 0.001 0.000 1.130 472 F CB 0.767 39.761 39.000 -0.009 0.000 1.129 472 F HN -0.116 nan 8.300 nan 0.000 0.500 473 R N 1.808 122.401 120.500 0.154 0.000 2.626 473 R HA 0.523 3.853 4.340 -1.684 0.000 0.274 473 R C -1.738 174.691 176.300 0.215 0.000 1.031 473 R CA -0.947 55.254 56.100 0.169 0.000 0.898 473 R CB 2.087 32.474 30.300 0.145 0.000 1.222 473 R HN 0.368 nan 8.270 nan 0.000 0.455 474 V N 2.883 122.907 119.914 0.184 0.000 2.350 474 V HA 0.174 3.284 4.120 -1.684 0.000 0.276 474 V C 0.258 176.514 176.094 0.270 0.000 1.028 474 V CA -0.422 61.990 62.300 0.187 0.000 0.860 474 V CB 1.292 33.165 31.823 0.084 0.000 0.990 474 V HN 0.735 nan 8.190 nan 0.000 0.453 475 W N 2.462 123.787 121.300 0.042 0.000 2.519 475 W HA 0.040 3.706 4.660 -1.656 0.000 0.266 475 W C 1.073 177.507 176.519 -0.141 0.000 1.253 475 W CA -0.402 57.027 57.345 0.139 0.000 1.274 475 W CB -0.728 29.002 29.460 0.450 0.000 1.114 475 W HN 0.526 nan 8.180 nan 0.000 0.596 476 N N -0.542 118.092 118.700 -0.110 0.000 2.371 476 N HA 0.007 3.736 4.740 -1.684 0.000 0.243 476 N C 1.147 176.447 175.510 -0.350 0.000 1.287 476 N CA 0.642 53.344 53.050 -0.581 0.000 0.911 476 N CB 0.568 38.889 38.487 -0.276 0.000 1.142 476 N HN -0.291 nan 8.380 nan 0.000 0.451 477 S N -0.312 115.179 115.700 -0.348 0.000 2.421 477 S HA 0.069 3.528 4.470 -1.684 0.000 0.224 477 S C 0.125 174.630 174.600 -0.159 0.000 1.035 477 S CA 0.672 58.766 58.200 -0.177 0.000 0.953 477 S CB 0.131 63.276 63.200 -0.091 0.000 0.810 477 S HN 0.518 nan 8.310 nan 0.000 0.497 478 Q N -0.469 119.227 119.800 -0.173 0.000 2.389 478 Q HA 0.433 3.763 4.340 -1.684 0.000 0.277 478 Q C 0.186 176.059 176.000 -0.211 0.000 1.082 478 Q CA -0.377 55.320 55.803 -0.176 0.000 0.810 478 Q CB 1.905 30.593 28.738 -0.083 0.000 1.374 478 Q HN 0.091 nan 8.270 nan 0.000 0.422 479 L N 0.855 121.949 121.223 -0.216 0.000 2.127 479 L HA -0.054 3.275 4.340 -1.684 0.000 0.211 479 L C 0.507 177.239 176.870 -0.230 0.000 1.089 479 L CA 1.396 56.120 54.840 -0.194 0.000 0.757 479 L CB -0.081 41.857 42.059 -0.200 0.000 0.899 479 L HN 0.491 nan 8.230 nan 0.000 0.434 480 I N -0.378 119.983 120.570 -0.348 0.000 2.418 480 I HA 0.367 3.526 4.170 -1.684 0.000 0.287 480 I C -0.263 175.269 176.117 -0.975 0.000 1.008 480 I CA -0.352 60.587 61.300 -0.602 0.000 1.104 480 I CB 1.665 39.260 38.000 -0.675 0.000 1.264 480 I HN 0.042 nan 8.210 nan 0.000 0.438 481 R N 4.193 124.235 120.500 -0.763 0.000 2.710 481 R HA 0.488 3.817 4.340 -1.684 0.000 0.270 481 R C -1.699 174.371 176.300 -0.383 0.000 1.021 481 R CA -1.001 54.733 56.100 -0.611 0.000 0.889 481 R CB 2.576 32.762 30.300 -0.190 0.000 1.243 481 R HN 0.408 nan 8.270 nan 0.000 0.464 482 Y N 0.308 120.616 120.300 0.013 0.000 2.310 482 Y HA 0.463 4.003 4.550 -1.684 0.000 0.326 482 Y C 0.863 176.831 175.900 0.113 0.000 1.151 482 Y CA -0.794 57.379 58.100 0.121 0.000 1.195 482 Y CB 1.511 40.133 38.460 0.270 0.000 1.210 482 Y HN 0.613 nan 8.280 nan 0.000 0.483 483 A N 1.685 124.668 122.820 0.271 0.000 2.366 483 A HA 0.614 3.924 4.320 -1.684 0.000 0.249 483 A C 0.366 177.846 177.584 -0.173 0.000 1.084 483 A CA 0.276 52.320 52.037 0.012 0.000 0.794 483 A CB -0.123 18.903 19.000 0.044 0.000 1.034 483 A HN 0.885 nan 8.150 nan 0.000 0.491 484 G N -0.367 108.171 108.800 -0.437 0.000 2.687 484 G HA2 0.597 3.546 3.960 -1.684 0.000 0.301 484 G HA3 0.597 3.546 3.960 -1.684 0.000 0.301 484 G C -1.500 173.113 174.900 -0.479 0.000 1.416 484 G CA -0.325 44.574 45.100 -0.334 0.000 1.005 484 G HN 0.564 nan 8.290 nan 0.000 0.509 485 Y N 0.496 120.811 120.300 0.025 0.000 2.442 485 Y HA 0.474 4.012 4.550 -1.686 0.000 0.344 485 Y C 0.276 176.172 175.900 -0.008 0.000 0.976 485 Y CA -1.347 56.761 58.100 0.013 0.000 1.040 485 Y CB 2.169 40.634 38.460 0.008 0.000 1.228 485 Y HN 0.271 nan 8.280 nan 0.000 0.451 486 K N 3.910 124.394 120.400 0.140 0.000 2.285 486 K HA 0.269 3.579 4.320 -1.684 0.000 0.286 486 K C -0.457 176.179 176.600 0.060 0.000 1.072 486 K CA -0.402 55.928 56.287 0.073 0.000 0.913 486 K CB 0.937 33.464 32.500 0.044 0.000 1.067 486 K HN 0.737 nan 8.250 nan 0.000 0.479 487 Q N 2.312 122.135 119.800 0.039 0.000 2.316 487 Q HA 0.094 3.423 4.340 -1.684 0.000 0.215 487 Q C -1.562 174.439 176.000 0.003 0.000 1.020 487 Q CA -1.859 53.951 55.803 0.012 0.000 0.970 487 Q CB 0.295 29.032 28.738 -0.001 0.000 1.187 487 Q HN 0.268 nan 8.270 nan 0.000 0.546 488 P HA -0.228 nan 4.420 nan 0.000 0.215 488 P C 0.782 178.079 177.300 -0.006 0.000 1.157 488 P CA 1.302 64.396 63.100 -0.009 0.000 0.868 488 P CB 0.080 31.770 31.700 -0.016 0.000 0.788 489 D N -1.104 119.291 120.400 -0.007 0.000 2.254 489 D HA -0.198 3.432 4.640 -1.684 0.000 0.201 489 D C 1.555 177.855 176.300 -0.001 0.000 0.998 489 D CA 1.987 55.984 54.000 -0.005 0.000 0.885 489 D CB -0.467 40.329 40.800 -0.006 0.000 0.915 489 D HN 0.267 nan 8.370 nan 0.000 0.460 490 G N -0.409 108.393 108.800 0.002 0.000 2.259 490 G HA2 -0.279 2.671 3.960 -1.684 0.000 0.217 490 G HA3 -0.279 2.671 3.960 -1.684 0.000 0.217 490 G C 0.566 175.472 174.900 0.009 0.000 1.001 490 G CA 0.761 45.864 45.100 0.006 0.000 0.627 490 G HN 0.706 nan 8.290 nan 0.000 0.501 491 S N -0.156 115.547 115.700 0.007 0.000 2.634 491 S HA 0.618 4.078 4.470 -1.684 0.000 0.254 491 S C 0.146 174.752 174.600 0.010 0.000 1.299 491 S CA 0.972 59.176 58.200 0.006 0.000 0.974 491 S CB 1.304 64.505 63.200 0.002 0.000 1.001 491 S HN 0.727 nan 8.310 nan 0.000 0.584 492 T N 0.996 115.551 114.554 0.003 0.000 2.861 492 T HA 0.505 3.844 4.350 -1.684 0.000 0.287 492 T C -0.876 173.821 174.700 -0.004 0.000 1.003 492 T CA -0.609 61.495 62.100 0.007 0.000 0.977 492 T CB 0.991 69.852 68.868 -0.013 0.000 0.996 492 T HN 0.593 nan 8.240 nan 0.000 0.448 493 L N 3.290 124.546 121.223 0.054 0.000 2.307 493 L HA 0.657 3.987 4.340 -1.684 0.000 0.284 493 L C 0.747 177.667 176.870 0.084 0.000 1.023 493 L CA 0.420 55.300 54.840 0.065 0.000 0.810 493 L CB 0.422 42.549 42.059 0.112 0.000 1.231 493 L HN 0.975 nan 8.230 nan 0.000 0.423 494 G N 4.184 112.935 108.800 -0.081 0.000 2.499 494 G HA2 -0.248 2.702 3.960 -1.684 0.000 0.232 494 G HA3 -0.248 2.702 3.960 -1.684 0.000 0.232 494 G C -0.701 173.929 174.900 -0.449 0.000 1.251 494 G CA -0.114 44.894 45.100 -0.154 0.000 0.917 494 G HN 0.691 nan 8.290 nan 0.000 0.580 495 D N 1.580 121.865 120.400 -0.192 0.000 2.380 495 D HA 0.516 4.145 4.640 -1.684 0.000 0.230 495 D C -0.939 175.334 176.300 -0.046 0.000 1.154 495 D CA -1.839 52.084 54.000 -0.129 0.000 0.859 495 D CB 1.318 42.348 40.800 0.383 0.000 1.045 495 D HN -0.011 nan 8.370 nan 0.000 0.495 496 P HA -0.123 nan 4.420 nan 0.000 0.218 496 P C 0.933 178.260 177.300 0.044 0.000 1.146 496 P CA 1.032 64.122 63.100 -0.018 0.000 0.813 496 P CB 0.258 31.945 31.700 -0.022 0.000 0.778 497 A N -0.614 122.262 122.820 0.093 0.000 2.121 497 A HA -0.127 3.183 4.320 -1.684 0.000 0.218 497 A C 1.568 179.230 177.584 0.131 0.000 1.154 497 A CA 1.363 53.474 52.037 0.123 0.000 0.679 497 A CB -0.797 18.302 19.000 0.166 0.000 0.795 497 A HN 0.183 nan 8.150 nan 0.000 0.458 498 N N -0.543 118.229 118.700 0.121 0.000 2.235 498 N HA 0.140 3.869 4.740 -1.684 0.000 0.231 498 N C 1.045 176.599 175.510 0.073 0.000 1.177 498 N CA 0.189 53.321 53.050 0.136 0.000 0.874 498 N CB 0.744 39.328 38.487 0.162 0.000 1.097 498 N HN 0.176 nan 8.380 nan 0.000 0.518 499 V N 1.272 121.203 119.914 0.028 0.000 2.282 499 V HA -0.309 2.801 4.120 -1.684 0.000 0.249 499 V C 2.672 178.749 176.094 -0.028 0.000 1.057 499 V CA 1.967 64.254 62.300 -0.022 0.000 1.032 499 V CB -0.404 31.420 31.823 0.000 0.000 0.645 499 V HN 0.384 nan 8.190 nan 0.000 0.447 500 Q N -0.836 118.961 119.800 -0.006 0.000 1.993 500 Q HA -0.258 3.072 4.340 -1.684 0.000 0.202 500 Q C 2.204 178.093 176.000 -0.185 0.000 0.984 500 Q CA 2.403 58.154 55.803 -0.086 0.000 0.837 500 Q CB -0.305 28.395 28.738 -0.062 0.000 0.902 500 Q HN 0.584 nan 8.270 nan 0.000 0.423 501 F N 1.159 120.936 119.950 -0.289 0.000 2.126 501 F HA -0.220 3.291 4.527 -1.692 0.000 0.299 501 F C 2.137 177.839 175.800 -0.163 0.000 1.096 501 F CA 2.048 59.860 58.000 -0.313 0.000 1.255 501 F CB -0.659 38.276 39.000 -0.107 0.000 0.997 501 F HN 0.070 nan 8.300 nan 0.000 0.479 502 T N 0.073 114.553 114.554 -0.124 0.000 2.759 502 T HA -0.231 3.109 4.350 -1.684 0.000 0.269 502 T C 1.740 176.372 174.700 -0.113 0.000 1.042 502 T CA 1.896 63.902 62.100 -0.156 0.000 1.140 502 T CB -0.344 68.417 68.868 -0.179 0.000 0.864 502 T HN 0.437 nan 8.240 nan 0.000 0.455 503 E N 0.344 120.470 120.200 -0.124 0.000 2.107 503 E HA 0.015 3.355 4.350 -1.684 0.000 0.191 503 E C 2.135 178.656 176.600 -0.131 0.000 0.982 503 E CA 0.682 57.034 56.400 -0.081 0.000 0.809 503 E CB -0.162 29.491 29.700 -0.078 0.000 0.756 503 E HN 0.483 nan 8.360 nan 0.000 0.459 504 I N 0.580 121.000 120.570 -0.249 0.000 2.493 504 I HA -0.257 2.903 4.170 -1.684 0.000 0.254 504 I C 2.095 178.085 176.117 -0.212 0.000 1.160 504 I CA 0.448 61.617 61.300 -0.219 0.000 1.445 504 I CB -0.174 37.685 38.000 -0.235 0.000 1.086 504 I HN 0.265 nan 8.210 nan 0.000 0.433 505 C N 0.416 119.525 119.300 -0.319 0.000 2.486 505 C HA -0.044 3.405 4.460 -1.684 0.000 0.279 505 C C 2.681 177.733 174.990 0.104 0.000 1.302 505 C CA -0.010 58.889 59.018 -0.198 0.000 1.720 505 C CB -0.488 27.027 27.740 -0.375 0.000 2.030 505 C HN 0.392 nan 8.230 nan 0.000 0.490 506 I N 2.216 122.869 120.570 0.138 0.000 2.127 506 I HA -0.242 2.918 4.170 -1.684 0.000 0.241 506 I C 2.814 178.948 176.117 0.027 0.000 1.075 506 I CA 2.002 63.376 61.300 0.122 0.000 1.334 506 I CB -1.705 36.348 38.000 0.088 0.000 1.040 506 I HN 0.585 nan 8.210 nan 0.000 0.405 507 Q N 0.447 120.235 119.800 -0.020 0.000 2.124 507 Q HA -0.268 3.061 4.340 -1.684 0.000 0.202 507 Q C 2.073 178.040 176.000 -0.055 0.000 0.977 507 Q CA 1.398 57.169 55.803 -0.055 0.000 0.850 507 Q CB -0.541 28.143 28.738 -0.090 0.000 0.901 507 Q HN 0.324 nan 8.270 nan 0.000 0.429 508 Q N 0.557 120.332 119.800 -0.042 0.000 2.291 508 Q HA -0.005 3.324 4.340 -1.684 0.000 0.205 508 Q C 1.057 177.046 176.000 -0.019 0.000 0.970 508 Q CA 1.848 57.631 55.803 -0.033 0.000 0.876 508 Q CB 0.006 28.721 28.738 -0.038 0.000 0.935 508 Q HN 0.694 nan 8.270 nan 0.000 0.455 509 G N -2.370 106.437 108.800 0.011 0.000 2.738 509 G HA2 -0.209 2.740 3.960 -1.684 0.000 0.195 509 G HA3 -0.209 2.740 3.960 -1.684 0.000 0.195 509 G C -0.483 174.455 174.900 0.064 0.000 1.001 509 G CA -0.328 44.779 45.100 0.012 0.000 0.759 509 G HN 0.261 nan 8.290 nan 0.000 0.494 510 W N 3.390 124.635 121.300 -0.092 0.000 2.293 510 W HA 0.522 4.170 4.660 -1.688 0.000 0.342 510 W C 0.301 176.797 176.519 -0.039 0.000 1.274 510 W CA 0.197 57.500 57.345 -0.071 0.000 1.290 510 W CB 0.532 29.945 29.460 -0.078 0.000 1.176 510 W HN 0.042 nan 8.180 nan 0.000 0.570 511 K N 5.983 125.991 120.400 -0.652 0.000 2.357 511 K HA 0.517 3.826 4.320 -1.684 0.000 0.251 511 K C -0.029 175.913 176.600 -1.097 0.000 1.069 511 K CA -0.568 55.336 56.287 -0.637 0.000 0.994 511 K CB 0.445 32.740 32.500 -0.343 0.000 1.411 511 K HN 0.459 nan 8.250 nan 0.000 0.450 512 A N 3.507 125.647 122.820 -1.133 0.000 2.488 512 A HA 0.190 3.500 4.320 -1.684 0.000 0.249 512 A C -1.618 175.656 177.584 -0.518 0.000 1.083 512 A CA -0.994 50.388 52.037 -1.092 0.000 0.768 512 A CB 0.049 18.783 19.000 -0.443 0.000 1.017 512 A HN 0.469 nan 8.150 nan 0.000 0.496 513 P HA 0.004 nan 4.420 nan 0.000 0.242 513 P C -0.022 177.155 177.300 -0.205 0.000 1.197 513 P CA -0.063 62.933 63.100 -0.174 0.000 0.765 513 P CB 0.143 31.826 31.700 -0.029 0.000 0.936 514 R N -0.898 119.382 120.500 -0.368 0.000 3.251 514 R HA -0.128 3.202 4.340 -1.684 0.000 0.249 514 R C 0.612 176.730 176.300 -0.303 0.000 0.949 514 R CA 0.907 56.572 56.100 -0.724 0.000 0.645 514 R CB -2.479 27.464 30.300 -0.595 0.000 1.065 514 R HN 0.345 nan 8.270 nan 0.000 0.452 515 G N -0.754 108.035 108.800 -0.019 0.000 2.820 515 G HA2 0.463 3.413 3.960 -1.684 0.000 0.291 515 G HA3 0.463 3.413 3.960 -1.684 0.000 0.291 515 G C 0.539 175.512 174.900 0.122 0.000 1.323 515 G CA -0.344 44.792 45.100 0.060 0.000 1.055 515 G HN 0.231 nan 8.290 nan 0.000 0.520 516 R N -1.641 118.875 120.500 0.026 0.000 2.173 516 R HA 0.224 3.554 4.340 -1.684 0.000 0.208 516 R C -0.123 175.889 176.300 -0.480 0.000 1.035 516 R CA 0.747 56.736 56.100 -0.185 0.000 1.004 516 R CB -0.057 30.093 30.300 -0.251 0.000 0.917 516 R HN 0.327 nan 8.270 nan 0.000 0.462 517 F N 1.389 121.341 119.950 0.003 0.000 2.646 517 F HA 0.309 3.824 4.527 -1.686 0.000 0.336 517 F C -1.170 174.606 175.800 -0.041 0.000 1.437 517 F CA -1.165 56.606 58.000 -0.382 0.000 1.142 517 F CB 1.018 39.605 39.000 -0.688 0.000 1.530 517 F HN -0.172 nan 8.300 nan 0.000 0.591 518 D N 1.839 122.458 120.400 0.364 0.000 2.317 518 D HA 0.221 3.850 4.640 -1.684 0.000 0.234 518 D C 0.163 176.777 176.300 0.523 0.000 1.112 518 D CA -0.133 54.137 54.000 0.451 0.000 0.840 518 D CB 2.370 43.466 40.800 0.492 0.000 1.078 518 D HN -0.026 nan 8.370 nan 0.000 0.486 519 V N 3.434 123.610 119.914 0.437 0.000 2.540 519 V HA -0.044 3.065 4.120 -1.684 0.000 0.297 519 V C 1.121 177.287 176.094 0.121 0.000 1.024 519 V CA -0.098 62.329 62.300 0.213 0.000 1.105 519 V CB -0.046 31.847 31.823 0.117 0.000 0.938 519 V HN 0.353 nan 8.190 nan 0.000 0.482 520 L N 7.953 129.151 121.223 -0.042 0.000 2.472 520 L HA 0.347 3.677 4.340 -1.684 0.000 0.260 520 L C -1.711 174.976 176.870 -0.304 0.000 1.209 520 L CA -1.325 53.349 54.840 -0.277 0.000 0.817 520 L CB 0.720 42.700 42.059 -0.131 0.000 1.106 520 L HN 0.493 nan 8.230 nan 0.000 0.479 521 P HA 0.271 nan 4.420 nan 0.000 0.282 521 P C -1.121 176.118 177.300 -0.102 0.000 1.259 521 P CA -0.596 62.290 63.100 -0.357 0.000 0.826 521 P CB 1.166 32.453 31.700 -0.689 0.000 1.064 522 L N 1.781 123.036 121.223 0.052 0.000 2.371 522 L HA 0.341 3.670 4.340 -1.684 0.000 0.272 522 L C 0.698 177.669 176.870 0.168 0.000 1.124 522 L CA -0.438 54.496 54.840 0.158 0.000 0.816 522 L CB 0.271 42.467 42.059 0.228 0.000 1.129 522 L HN 0.257 nan 8.230 nan 0.000 0.448 523 L N 5.011 126.360 121.223 0.209 0.000 2.366 523 L HA 0.460 3.790 4.340 -1.684 0.000 0.266 523 L C -0.883 175.997 176.870 0.017 0.000 1.010 523 L CA -0.314 54.573 54.840 0.078 0.000 0.879 523 L CB 0.891 43.063 42.059 0.189 0.000 1.228 523 L HN 0.507 nan 8.230 nan 0.000 0.439 524 L N 3.716 124.944 121.223 0.009 0.000 2.309 524 L HA 0.491 3.820 4.340 -1.684 0.000 0.282 524 L C -0.200 176.573 176.870 -0.162 0.000 1.036 524 L CA -0.369 54.455 54.840 -0.027 0.000 0.806 524 L CB 1.748 43.823 42.059 0.026 0.000 1.220 524 L HN 0.539 nan 8.230 nan 0.000 0.429 525 Q N 2.717 122.427 119.800 -0.150 0.000 2.333 525 Q HA 0.704 4.033 4.340 -1.684 0.000 0.268 525 Q C -1.414 174.444 176.000 -0.237 0.000 1.007 525 Q CA -0.598 55.078 55.803 -0.211 0.000 0.810 525 Q CB 2.049 30.729 28.738 -0.098 0.000 1.264 525 Q HN 0.783 nan 8.270 nan 0.000 0.452 526 A N 4.181 126.795 122.820 -0.344 0.000 2.355 526 A HA 0.460 3.769 4.320 -1.684 0.000 0.317 526 A C -0.115 177.000 177.584 -0.782 0.000 1.094 526 A CA -0.549 51.069 52.037 -0.698 0.000 0.764 526 A CB 0.859 19.697 19.000 -0.271 0.000 1.230 526 A HN 0.990 nan 8.150 nan 0.000 0.448 527 N N 0.719 118.609 118.700 -1.350 0.000 2.710 527 N HA -0.242 3.488 4.740 -1.684 0.000 0.249 527 N C 1.138 176.471 175.510 -0.295 0.000 1.059 527 N CA 2.317 55.022 53.050 -0.575 0.000 0.720 527 N CB -0.904 37.448 38.487 -0.225 0.000 0.983 527 N HN 2.074 nan 8.380 nan 0.000 0.544 528 G N -1.463 107.156 108.800 -0.302 0.000 2.245 528 G HA2 -0.377 2.572 3.960 -1.684 0.000 0.264 528 G HA3 -0.377 2.572 3.960 -1.684 0.000 0.264 528 G C 0.421 175.251 174.900 -0.117 0.000 0.985 528 G CA 0.558 45.547 45.100 -0.186 0.000 0.625 528 G HN 0.562 nan 8.290 nan 0.000 0.536 529 N N 1.626 120.230 118.700 -0.161 0.000 2.260 529 N HA 0.242 3.971 4.740 -1.684 0.000 0.230 529 N C -0.094 175.323 175.510 -0.153 0.000 1.323 529 N CA 0.195 53.185 53.050 -0.100 0.000 0.897 529 N CB 0.199 38.626 38.487 -0.100 0.000 1.146 529 N HN 0.258 nan 8.380 nan 0.000 0.460 530 D N 0.968 121.308 120.400 -0.099 0.000 2.399 530 D HA 0.156 3.785 4.640 -1.684 0.000 0.241 530 D C -1.818 174.253 176.300 -0.382 0.000 1.133 530 D CA -0.632 53.232 54.000 -0.227 0.000 0.890 530 D CB 0.043 40.840 40.800 -0.005 0.000 1.201 530 D HN 0.294 nan 8.370 nan 0.000 0.432 531 P HA 0.141 nan 4.420 nan 0.000 0.272 531 P C -0.709 176.361 177.300 -0.384 0.000 1.223 531 P CA -0.214 62.492 63.100 -0.657 0.000 0.784 531 P CB 1.116 32.008 31.700 -1.348 0.000 0.923 532 E N 0.783 120.821 120.200 -0.270 0.000 2.256 532 E HA 0.472 3.811 4.350 -1.684 0.000 0.267 532 E C -0.526 175.857 176.600 -0.362 0.000 0.892 532 E CA -0.971 55.251 56.400 -0.297 0.000 0.775 532 E CB 1.710 31.228 29.700 -0.303 0.000 1.207 532 E HN 0.358 nan 8.360 nan 0.000 0.420 533 L N 2.250 123.167 121.223 -0.511 0.000 2.357 533 L HA 0.520 3.849 4.340 -1.684 0.000 0.273 533 L C -0.842 175.520 176.870 -0.846 0.000 1.080 533 L CA -0.332 54.242 54.840 -0.443 0.000 0.803 533 L CB 0.351 42.246 42.059 -0.273 0.000 1.174 533 L HN 0.462 nan 8.230 nan 0.000 0.443 534 F N 0.231 120.053 119.950 -0.214 0.000 2.596 534 F HA 0.284 3.039 4.527 -2.953 0.000 0.311 534 F C -0.170 175.542 175.800 -0.146 0.000 1.116 534 F CA -0.631 57.175 58.000 -0.324 0.000 0.957 534 F CB 1.803 40.445 39.000 -0.597 0.000 1.250 534 F HN 0.349 nan 8.300 nan 0.000 0.444 535 Q N 3.957 123.793 119.800 0.062 0.000 2.296 535 Q HA 0.510 3.839 4.340 -1.684 0.000 0.257 535 Q C -0.685 175.468 176.000 0.255 0.000 0.942 535 Q CA -0.479 55.406 55.803 0.137 0.000 0.939 535 Q CB 0.925 29.745 28.738 0.136 0.000 1.198 535 Q HN 0.694 nan 8.270 nan 0.000 0.429 536 I N 6.732 127.459 120.570 0.261 0.000 2.618 536 I HA 0.063 3.223 4.170 -1.684 0.000 0.284 536 I C -1.913 174.323 176.117 0.199 0.000 1.146 536 I CA -1.825 59.638 61.300 0.273 0.000 1.425 536 I CB 0.497 38.574 38.000 0.128 0.000 1.383 536 I HN 0.490 nan 8.210 nan 0.000 0.562 537 P HA 0.009 nan 4.420 nan 0.000 0.258 537 P C -1.977 175.383 177.300 0.100 0.000 1.187 537 P CA -0.699 62.488 63.100 0.144 0.000 0.767 537 P CB 0.139 31.914 31.700 0.125 0.000 0.770 538 P HA -0.262 nan 4.420 nan 0.000 0.218 538 P C 1.402 178.742 177.300 0.065 0.000 1.152 538 P CA 1.465 64.616 63.100 0.085 0.000 0.857 538 P CB -0.204 31.549 31.700 0.088 0.000 0.787 539 E N -0.098 120.137 120.200 0.059 0.000 2.333 539 E HA -0.139 3.201 4.350 -1.684 0.000 0.198 539 E C 1.589 178.211 176.600 0.036 0.000 1.007 539 E CA 1.038 57.464 56.400 0.043 0.000 0.845 539 E CB -1.043 28.680 29.700 0.039 0.000 0.766 539 E HN 0.341 nan 8.360 nan 0.000 0.507 540 L N 0.892 122.138 121.223 0.039 0.000 2.567 540 L HA 0.152 3.481 4.340 -1.684 0.000 0.225 540 L C 0.505 177.394 176.870 0.031 0.000 1.119 540 L CA -0.094 54.763 54.840 0.028 0.000 0.871 540 L CB 0.633 42.701 42.059 0.016 0.000 1.036 540 L HN -0.126 nan 8.230 nan 0.000 0.459 541 V N 2.271 122.208 119.914 0.038 0.000 2.304 541 V HA 0.159 3.269 4.120 -1.684 0.000 0.269 541 V C 0.010 176.135 176.094 0.051 0.000 1.036 541 V CA -0.532 61.791 62.300 0.039 0.000 0.840 541 V CB 1.380 33.224 31.823 0.034 0.000 1.036 541 V HN 0.046 nan 8.190 nan 0.000 0.466 542 L N 5.904 127.160 121.223 0.054 0.000 2.360 542 L HA 0.453 3.783 4.340 -1.684 0.000 0.276 542 L C 0.127 177.028 176.870 0.053 0.000 1.121 542 L CA 0.708 55.571 54.840 0.037 0.000 0.845 542 L CB 0.406 42.479 42.059 0.023 0.000 1.143 542 L HN 0.660 nan 8.230 nan 0.000 0.452 543 E N 3.330 123.543 120.200 0.022 0.000 2.312 543 E HA 0.585 3.924 4.350 -1.684 0.000 0.267 543 E C -1.466 175.090 176.600 -0.074 0.000 0.894 543 E CA -0.995 55.423 56.400 0.031 0.000 0.773 543 E CB 2.534 32.289 29.700 0.092 0.000 1.241 543 E HN 0.382 nan 8.360 nan 0.000 0.432 544 V N 3.566 123.415 119.914 -0.109 0.000 2.407 544 V HA 0.312 3.422 4.120 -1.684 0.000 0.291 544 V C -2.287 173.784 176.094 -0.038 0.000 1.018 544 V CA -1.861 60.323 62.300 -0.193 0.000 0.842 544 V CB 1.467 32.936 31.823 -0.590 0.000 0.996 544 V HN 0.540 nan 8.190 nan 0.000 0.426 545 P HA 0.266 nan 4.420 nan 0.000 0.276 545 P C -0.801 176.544 177.300 0.075 0.000 1.235 545 P CA -0.186 62.920 63.100 0.010 0.000 0.772 545 P CB 1.090 32.792 31.700 0.004 0.000 0.871 546 I N 5.139 125.792 120.570 0.138 0.000 2.312 546 I HA 0.282 3.441 4.170 -1.684 0.000 0.291 546 I C 1.232 177.552 176.117 0.337 0.000 1.031 546 I CA -0.218 61.238 61.300 0.260 0.000 1.293 546 I CB 0.087 38.313 38.000 0.377 0.000 1.403 546 I HN 0.433 nan 8.210 nan 0.000 0.484 547 R N 5.245 125.919 120.500 0.289 0.000 2.867 547 R HA 0.514 3.843 4.340 -1.684 0.000 0.268 547 R C -1.089 175.249 176.300 0.064 0.000 1.014 547 R CA -0.716 55.562 56.100 0.296 0.000 0.946 547 R CB 1.972 32.402 30.300 0.216 0.000 1.208 547 R HN 0.510 nan 8.270 nan 0.000 0.477 548 H N 2.054 120.981 119.070 -0.239 0.000 2.457 548 H HA 0.316 3.862 4.556 -1.684 0.000 0.335 548 H C -1.769 173.203 175.328 -0.594 0.000 1.115 548 H CA -2.171 53.513 56.048 -0.606 0.000 1.219 548 H CB 2.270 31.473 29.762 -0.932 0.000 1.471 548 H HN 0.359 nan 8.280 nan 0.000 0.491 549 P HA 0.018 nan 4.420 nan 0.000 0.251 549 P C 0.076 177.164 177.300 -0.355 0.000 1.251 549 P CA 0.802 63.341 63.100 -0.936 0.000 0.763 549 P CB 0.395 31.273 31.700 -1.371 0.000 1.067 550 K N -2.041 118.254 120.400 -0.175 0.000 2.648 550 K HA 0.188 3.498 4.320 -1.684 0.000 0.194 550 K C 0.199 176.740 176.600 -0.098 0.000 1.721 550 K CA -0.017 56.130 56.287 -0.233 0.000 1.183 550 K CB 0.532 32.804 32.500 -0.380 0.000 1.618 550 K HN 0.042 nan 8.250 nan 0.000 0.595 551 F N 2.457 122.157 119.950 -0.415 0.000 2.303 551 F HA 0.166 3.683 4.527 -1.684 0.000 0.368 551 F C 0.402 175.892 175.800 -0.516 0.000 1.105 551 F CA -0.922 56.730 58.000 -0.580 0.000 1.153 551 F CB 1.099 39.430 39.000 -1.115 0.000 1.362 551 F HN -0.082 nan 8.300 nan 0.000 0.511 552 D N 2.670 123.054 120.400 -0.027 0.000 2.263 552 D HA -0.177 3.452 4.640 -1.684 0.000 0.208 552 D C 2.012 178.348 176.300 0.059 0.000 0.971 552 D CA 1.098 55.118 54.000 0.032 0.000 0.867 552 D CB -0.009 40.850 40.800 0.098 0.000 0.929 552 D HN 0.658 nan 8.370 nan 0.000 0.492 553 W N -0.256 121.153 121.300 0.182 0.000 2.519 553 W HA -0.029 3.621 4.660 -1.684 0.000 0.266 553 W C 1.432 178.050 176.519 0.165 0.000 1.253 553 W CA -0.310 57.110 57.345 0.125 0.000 1.274 553 W CB -1.260 28.234 29.460 0.055 0.000 1.114 553 W HN -0.120 nan 8.180 nan 0.000 0.596 554 F N 3.855 123.404 119.950 -0.668 0.000 2.087 554 F HA -0.327 3.189 4.527 -1.685 0.000 0.299 554 F C 2.748 178.514 175.800 -0.056 0.000 1.100 554 F CA 3.542 61.237 58.000 -0.510 0.000 1.226 554 F CB -0.393 38.308 39.000 -0.499 0.000 0.983 554 F HN -0.085 nan 8.300 nan 0.000 0.479 555 K N -0.543 119.923 120.400 0.109 0.000 2.160 555 K HA -0.214 3.095 4.320 -1.684 0.000 0.206 555 K C 1.349 177.978 176.600 0.048 0.000 1.047 555 K CA 1.934 58.275 56.287 0.089 0.000 0.930 555 K CB -0.717 31.845 32.500 0.103 0.000 0.720 555 K HN 0.238 nan 8.250 nan 0.000 0.450 556 D N 1.229 121.679 120.400 0.084 0.000 2.350 556 D HA -0.058 3.572 4.640 -1.684 0.000 0.216 556 D C 1.796 178.130 176.300 0.057 0.000 0.968 556 D CA 0.658 54.712 54.000 0.090 0.000 0.894 556 D CB 0.001 40.884 40.800 0.139 0.000 0.909 556 D HN 0.298 nan 8.370 nan 0.000 0.520 557 L N 0.036 121.253 121.223 -0.009 0.000 2.275 557 L HA -0.006 3.324 4.340 -1.684 0.000 0.215 557 L C 1.496 178.362 176.870 -0.006 0.000 1.119 557 L CA 0.660 55.467 54.840 -0.056 0.000 0.790 557 L CB -0.423 41.471 42.059 -0.274 0.000 0.919 557 L HN 0.098 nan 8.230 nan 0.000 0.443 558 G N 0.831 109.632 108.800 0.002 0.000 2.246 558 G HA2 -0.270 2.679 3.960 -1.684 0.000 0.273 558 G HA3 -0.270 2.679 3.960 -1.684 0.000 0.273 558 G C -0.017 174.912 174.900 0.048 0.000 1.055 558 G CA -0.093 45.039 45.100 0.053 0.000 0.851 558 G HN 0.227 nan 8.290 nan 0.000 0.500 559 L N -0.539 120.640 121.223 -0.073 0.000 2.343 559 L HA 0.811 4.140 4.340 -1.684 0.000 0.275 559 L C 0.621 177.334 176.870 -0.262 0.000 1.056 559 L CA -0.659 54.052 54.840 -0.215 0.000 0.804 559 L CB 1.719 43.620 42.059 -0.264 0.000 1.203 559 L HN 0.515 nan 8.230 nan 0.000 0.440 560 K N 1.078 121.163 120.400 -0.524 0.000 2.579 560 K HA 0.497 3.806 4.320 -1.684 0.000 0.284 560 K C -1.976 174.667 176.600 0.070 0.000 0.990 560 K CA -1.055 55.112 56.287 -0.201 0.000 0.880 560 K CB 2.301 34.629 32.500 -0.287 0.000 1.488 560 K HN 0.570 nan 8.250 nan 0.000 0.425 561 W N 1.653 122.989 121.300 0.059 0.000 3.042 561 W HA 0.402 4.054 4.660 -1.679 0.000 0.342 561 W C -1.323 175.325 176.519 0.216 0.000 1.240 561 W CA -0.883 56.571 57.345 0.182 0.000 1.166 561 W CB 1.751 31.171 29.460 -0.066 0.000 1.469 561 W HN 0.697 nan 8.180 nan 0.000 0.579 562 Y N 0.123 120.343 120.300 -0.132 0.000 2.320 562 Y HA 0.567 4.110 4.550 -1.678 0.000 0.324 562 Y C 1.005 177.111 175.900 0.344 0.000 1.190 562 Y CA -0.143 57.958 58.100 0.001 0.000 1.215 562 Y CB 0.522 38.844 38.460 -0.231 0.000 1.221 562 Y HN 0.441 nan 8.280 nan 0.000 0.486 563 G N 1.767 110.783 108.800 0.360 0.000 2.511 563 G HA2 -0.030 2.919 3.960 -1.684 0.000 0.217 563 G HA3 -0.030 2.919 3.960 -1.684 0.000 0.217 563 G C -0.236 174.975 174.900 0.519 0.000 1.133 563 G CA 0.061 45.427 45.100 0.444 0.000 0.792 563 G HN 0.529 nan 8.290 nan 0.000 0.539 564 L N 2.556 124.042 121.223 0.438 0.000 2.264 564 L HA 0.475 3.805 4.340 -1.684 0.000 0.287 564 L C -2.303 174.719 176.870 0.254 0.000 1.039 564 L CA -2.597 52.419 54.840 0.294 0.000 0.829 564 L CB 1.704 43.878 42.059 0.191 0.000 1.211 564 L HN -0.167 nan 8.230 nan 0.000 0.427 565 P HA 0.357 nan 4.420 nan 0.000 0.293 565 P C -1.388 175.824 177.300 -0.146 0.000 1.313 565 P CA -0.439 62.517 63.100 -0.241 0.000 0.787 565 P CB 1.621 32.708 31.700 -1.022 0.000 0.910 566 A N 4.262 127.003 122.820 -0.133 0.000 2.943 566 A HA 0.331 3.641 4.320 -1.684 0.000 0.327 566 A C -0.185 177.157 177.584 -0.404 0.000 1.141 566 A CA -0.606 51.281 52.037 -0.251 0.000 0.773 566 A CB 0.337 19.214 19.000 -0.205 0.000 1.143 566 A HN 0.290 nan 8.150 nan 0.000 0.463 567 V N 2.494 122.022 119.914 -0.644 0.000 2.539 567 V HA 0.034 3.143 4.120 -1.684 0.000 0.300 567 V C 1.393 177.053 176.094 -0.723 0.000 1.019 567 V CA 1.690 63.548 62.300 -0.737 0.000 1.160 567 V CB 0.554 31.711 31.823 -1.110 0.000 0.901 567 V HN 1.049 nan 8.190 nan 0.000 0.481 568 S N 1.873 117.342 115.700 -0.385 0.000 2.666 568 S HA 0.061 3.520 4.470 -1.684 0.000 0.239 568 S C 0.893 175.415 174.600 -0.131 0.000 1.031 568 S CA 0.010 58.061 58.200 -0.247 0.000 1.015 568 S CB -0.033 63.061 63.200 -0.176 0.000 0.981 568 S HN 0.828 nan 8.310 nan 0.000 0.547 569 N N 1.051 119.674 118.700 -0.129 0.000 2.203 569 N HA 0.285 4.014 4.740 -1.684 0.000 0.207 569 N C 0.100 175.609 175.510 -0.001 0.000 1.130 569 N CA -0.262 52.747 53.050 -0.068 0.000 0.861 569 N CB -0.293 38.138 38.487 -0.094 0.000 1.005 569 N HN 0.374 nan 8.380 nan 0.000 0.507 570 M N 0.412 120.032 119.600 0.032 0.000 2.267 570 M HA 0.327 3.796 4.480 -1.684 0.000 0.303 570 M C -0.427 175.982 176.300 0.182 0.000 1.164 570 M CA -0.817 54.562 55.300 0.133 0.000 1.060 570 M CB 1.738 34.458 32.600 0.199 0.000 1.455 570 M HN 0.043 nan 8.290 nan 0.000 0.483 571 L N 2.318 123.649 121.223 0.179 0.000 2.313 571 L HA 0.515 3.844 4.340 -1.684 0.000 0.283 571 L C -1.430 175.527 176.870 0.144 0.000 1.013 571 L CA -0.913 54.018 54.840 0.151 0.000 0.816 571 L CB 1.274 43.378 42.059 0.075 0.000 1.236 571 L HN 0.545 nan 8.230 nan 0.000 0.419 572 L N 4.991 126.299 121.223 0.141 0.000 2.275 572 L HA 0.463 3.792 4.340 -1.684 0.000 0.288 572 L C -0.520 176.368 176.870 0.030 0.000 1.046 572 L CA 0.276 55.093 54.840 -0.038 0.000 0.805 572 L CB 1.348 43.379 42.059 -0.047 0.000 1.193 572 L HN 0.714 nan 8.230 nan 0.000 0.426 573 E N 5.734 125.873 120.200 -0.102 0.000 2.165 573 E HA 0.541 3.881 4.350 -1.684 0.000 0.266 573 E C -1.517 175.009 176.600 -0.124 0.000 0.889 573 E CA -0.488 55.862 56.400 -0.083 0.000 0.756 573 E CB 1.061 30.707 29.700 -0.090 0.000 1.131 573 E HN 0.704 nan 8.360 nan 0.000 0.411 574 I N 3.434 123.936 120.570 -0.113 0.000 2.512 574 I HA 0.315 3.474 4.170 -1.684 0.000 0.287 574 I C 0.676 176.591 176.117 -0.337 0.000 1.069 574 I CA -0.750 60.375 61.300 -0.292 0.000 1.056 574 I CB 2.062 39.883 38.000 -0.299 0.000 1.229 574 I HN 0.871 nan 8.210 nan 0.000 0.429 575 G N 4.201 112.788 108.800 -0.354 0.000 2.379 575 G HA2 -0.122 2.827 3.960 -1.684 0.000 0.297 575 G HA3 -0.122 2.827 3.960 -1.684 0.000 0.297 575 G C 1.048 175.996 174.900 0.080 0.000 1.004 575 G CA 0.867 45.940 45.100 -0.044 0.000 0.921 575 G HN 1.573 nan 8.290 nan 0.000 0.511 576 G N -1.903 106.894 108.800 -0.004 0.000 2.253 576 G HA2 -0.259 2.690 3.960 -1.684 0.000 0.251 576 G HA3 -0.259 2.690 3.960 -1.684 0.000 0.251 576 G C 0.539 175.394 174.900 -0.076 0.000 0.998 576 G CA 0.456 45.559 45.100 0.005 0.000 0.621 576 G HN 1.305 nan 8.290 nan 0.000 0.524 577 L N 1.313 122.431 121.223 -0.175 0.000 2.331 577 L HA 0.466 3.795 4.340 -1.684 0.000 0.278 577 L C 0.251 176.840 176.870 -0.468 0.000 1.106 577 L CA -0.246 54.360 54.840 -0.389 0.000 0.824 577 L CB 0.923 42.634 42.059 -0.580 0.000 1.142 577 L HN 0.223 nan 8.230 nan 0.000 0.443 578 E N 3.823 123.719 120.200 -0.506 0.000 2.129 578 E HA 0.341 3.680 4.350 -1.684 0.000 0.268 578 E C -1.387 174.924 176.600 -0.481 0.000 0.900 578 E CA -0.383 55.796 56.400 -0.367 0.000 0.755 578 E CB 1.314 30.910 29.700 -0.175 0.000 1.117 578 E HN 0.288 nan 8.360 nan 0.000 0.410 579 F N 1.824 121.743 119.950 -0.052 0.000 2.313 579 F HA 0.093 3.608 4.527 -1.687 0.000 0.369 579 F C 1.514 177.338 175.800 0.039 0.000 1.109 579 F CA -0.558 57.433 58.000 -0.015 0.000 1.132 579 F CB 1.230 40.200 39.000 -0.050 0.000 1.291 579 F HN 0.416 nan 8.300 nan 0.000 0.496 580 S N 1.471 117.282 115.700 0.185 0.000 2.562 580 S HA 0.362 3.822 4.470 -1.684 0.000 0.221 580 S C 0.662 175.378 174.600 0.193 0.000 0.975 580 S CA 0.174 58.467 58.200 0.155 0.000 0.918 580 S CB 0.090 63.357 63.200 0.110 0.000 0.772 580 S HN 0.527 nan 8.310 nan 0.000 0.531 581 A N 0.987 123.970 122.820 0.272 0.000 2.522 581 A HA 0.585 3.895 4.320 -1.684 0.000 0.285 581 A C -0.159 177.638 177.584 0.355 0.000 1.198 581 A CA -0.641 51.587 52.037 0.318 0.000 0.742 581 A CB 0.160 19.379 19.000 0.365 0.000 1.176 581 A HN 1.010 nan 8.150 nan 0.000 0.444 582 C N 0.819 120.269 119.300 0.251 0.000 3.327 582 C HA 0.478 3.927 4.460 -1.684 0.000 0.192 582 C C -2.654 172.435 174.990 0.165 0.000 1.603 582 C CA -1.758 57.370 59.018 0.182 0.000 1.222 582 C CB -0.242 27.641 27.740 0.238 0.000 1.981 582 C HN 0.573 nan 8.230 nan 0.000 0.563 583 P HA 0.268 nan 4.420 nan 0.000 0.265 583 P C -0.565 176.718 177.300 -0.028 0.000 1.193 583 P CA 1.034 64.057 63.100 -0.128 0.000 0.765 583 P CB 0.480 32.081 31.700 -0.166 0.000 0.823 584 F N 0.025 119.907 119.950 -0.115 0.000 2.603 584 F HA 0.803 4.321 4.527 -1.681 0.000 0.317 584 F C -0.642 175.075 175.800 -0.139 0.000 1.066 584 F CA -1.309 56.635 58.000 -0.094 0.000 0.941 584 F CB 1.565 40.377 39.000 -0.313 0.000 1.291 584 F HN 0.411 nan 8.300 nan 0.000 0.472 585 S N -0.214 115.615 115.700 0.216 0.000 2.537 585 S HA 0.879 4.338 4.470 -1.684 0.000 0.270 585 S C -0.738 173.831 174.600 -0.052 0.000 1.142 585 S CA -0.170 58.075 58.200 0.076 0.000 0.870 585 S CB 1.369 64.676 63.200 0.178 0.000 1.112 585 S HN 1.438 nan 8.310 nan 0.000 0.466 586 G N 0.385 109.095 108.800 -0.150 0.000 3.259 586 G HA2 0.764 3.713 3.960 -1.684 0.000 0.193 586 G HA3 0.764 3.713 3.960 -1.684 0.000 0.193 586 G C -1.254 173.639 174.900 -0.012 0.000 1.457 586 G CA -0.231 44.687 45.100 -0.304 0.000 0.771 586 G HN 1.182 nan 8.290 nan 0.000 0.765 587 W N -1.810 119.481 121.300 -0.014 0.000 3.074 587 W HA 0.766 4.415 4.660 -1.686 0.000 0.332 587 W C -1.622 174.883 176.519 -0.024 0.000 1.253 587 W CA -2.160 55.190 57.345 0.008 0.000 1.180 587 W CB 0.360 29.872 29.460 0.086 0.000 1.445 587 W HN 0.425 nan 8.180 nan 0.000 0.573 588 Y N 2.496 122.995 120.300 0.330 0.000 2.336 588 Y HA 0.301 3.840 4.550 -1.685 0.000 0.331 588 Y C 0.943 176.906 175.900 0.106 0.000 1.211 588 Y CA -0.581 57.590 58.100 0.117 0.000 1.346 588 Y CB 1.199 39.633 38.460 -0.043 0.000 1.271 588 Y HN 0.410 nan 8.280 nan 0.000 0.538 589 M N 2.270 122.018 119.600 0.248 0.000 2.238 589 M HA 0.326 3.795 4.480 -1.684 0.000 0.350 589 M C 1.128 177.420 176.300 -0.013 0.000 1.138 589 M CA -0.030 55.343 55.300 0.122 0.000 1.040 589 M CB 1.285 33.934 32.600 0.081 0.000 1.639 589 M HN 0.891 nan 8.290 nan 0.000 0.451 590 G N 1.595 110.348 108.800 -0.078 0.000 2.574 590 G HA2 -0.343 2.607 3.960 -1.684 0.000 0.220 590 G HA3 -0.343 2.607 3.960 -1.684 0.000 0.220 590 G C 1.160 175.907 174.900 -0.254 0.000 1.173 590 G CA 1.941 46.919 45.100 -0.205 0.000 0.772 590 G HN 0.899 nan 8.290 nan 0.000 0.585 591 T N -0.718 113.726 114.554 -0.183 0.000 2.849 591 T HA -0.091 3.249 4.350 -1.684 0.000 0.270 591 T C 1.946 176.476 174.700 -0.283 0.000 1.066 591 T CA 1.765 63.715 62.100 -0.250 0.000 1.130 591 T CB -0.371 68.321 68.868 -0.294 0.000 0.864 591 T HN 0.562 nan 8.240 nan 0.000 0.481 592 E N 0.802 120.851 120.200 -0.251 0.000 2.118 592 E HA -0.067 3.272 4.350 -1.684 0.000 0.195 592 E C 2.051 178.341 176.600 -0.516 0.000 0.992 592 E CA 1.451 57.700 56.400 -0.251 0.000 0.804 592 E CB -0.302 29.386 29.700 -0.020 0.000 0.741 592 E HN 0.610 nan 8.360 nan 0.000 0.458 593 I N 0.045 120.145 120.570 -0.783 0.000 2.368 593 I HA -0.048 3.111 4.170 -1.684 0.000 0.238 593 I C 2.595 178.125 176.117 -0.979 0.000 1.076 593 I CA 0.845 61.395 61.300 -1.250 0.000 1.397 593 I CB -0.510 36.631 38.000 -1.432 0.000 1.141 593 I HN 0.100 nan 8.210 nan 0.000 0.430 594 G N 0.466 108.904 108.800 -0.604 0.000 2.422 594 G HA2 -0.143 2.807 3.960 -1.684 0.000 0.218 594 G HA3 -0.143 2.807 3.960 -1.684 0.000 0.218 594 G C 1.570 176.387 174.900 -0.138 0.000 1.146 594 G CA 1.110 46.053 45.100 -0.262 0.000 0.769 594 G HN 0.233 nan 8.290 nan 0.000 0.547 595 V N -0.022 119.768 119.914 -0.208 0.000 2.490 595 V HA 0.090 3.200 4.120 -1.684 0.000 0.238 595 V C 2.775 178.793 176.094 -0.127 0.000 1.056 595 V CA 0.870 63.084 62.300 -0.142 0.000 1.075 595 V CB -0.210 31.502 31.823 -0.185 0.000 0.746 595 V HN 0.110 nan 8.190 nan 0.000 0.479 596 R N 0.718 121.106 120.500 -0.187 0.000 2.052 596 R HA -0.028 3.301 4.340 -1.684 0.000 0.226 596 R C 1.939 178.173 176.300 -0.111 0.000 1.145 596 R CA 1.485 57.500 56.100 -0.142 0.000 0.952 596 R CB -1.049 29.155 30.300 -0.159 0.000 0.847 596 R HN 0.474 nan 8.270 nan 0.000 0.431 597 D N 0.046 120.284 120.400 -0.270 0.000 2.117 597 D HA -0.126 3.504 4.640 -1.684 0.000 0.198 597 D C 2.008 178.345 176.300 0.062 0.000 0.982 597 D CA 1.216 55.071 54.000 -0.241 0.000 0.828 597 D CB -0.226 40.007 40.800 -0.945 0.000 0.967 597 D HN 0.369 nan 8.370 nan 0.000 0.464 598 Y N -0.449 119.774 120.300 -0.129 0.000 2.397 598 Y HA -0.004 3.535 4.550 -1.685 0.000 0.292 598 Y C 2.108 178.064 175.900 0.094 0.000 1.115 598 Y CA 0.129 58.242 58.100 0.021 0.000 1.208 598 Y CB 0.432 38.874 38.460 -0.030 0.000 1.046 598 Y HN 0.022 nan 8.280 nan 0.000 0.552 599 C N -0.897 118.519 119.300 0.192 0.000 3.228 599 C HA 0.176 3.625 4.460 -1.684 0.000 0.290 599 C C 0.248 175.288 174.990 0.083 0.000 1.301 599 C CA -0.739 58.358 59.018 0.132 0.000 1.703 599 C CB -0.690 27.104 27.740 0.090 0.000 2.141 599 C HN 0.220 nan 8.230 nan 0.000 0.656 600 D N 1.975 122.416 120.400 0.069 0.000 2.472 600 D HA 0.017 3.647 4.640 -1.684 0.000 0.237 600 D C 1.029 177.370 176.300 0.067 0.000 1.141 600 D CA 0.452 54.479 54.000 0.044 0.000 0.875 600 D CB 0.507 41.331 40.800 0.040 0.000 1.192 600 D HN 0.213 nan 8.370 nan 0.000 0.450 601 N N 0.146 118.874 118.700 0.046 0.000 2.453 601 N HA -0.116 3.614 4.740 -1.684 0.000 0.183 601 N C 1.059 176.600 175.510 0.051 0.000 1.041 601 N CA 0.484 53.566 53.050 0.052 0.000 0.900 601 N CB 0.080 38.590 38.487 0.039 0.000 0.961 601 N HN 0.335 nan 8.380 nan 0.000 0.443 602 S N -0.867 114.863 115.700 0.050 0.000 2.557 602 S HA 0.301 3.760 4.470 -1.684 0.000 0.223 602 S C 1.013 175.649 174.600 0.060 0.000 0.969 602 S CA -0.472 57.756 58.200 0.047 0.000 0.927 602 S CB 0.877 64.102 63.200 0.043 0.000 0.806 602 S HN -0.019 nan 8.310 nan 0.000 0.489 603 R N 0.264 120.818 120.500 0.090 0.000 3.237 603 R HA 0.417 3.746 4.340 -1.684 0.000 0.193 603 R C 0.635 177.008 176.300 0.122 0.000 1.551 603 R CA -0.668 55.516 56.100 0.141 0.000 0.855 603 R CB -1.056 29.378 30.300 0.224 0.000 2.062 603 R HN 0.241 nan 8.270 nan 0.000 0.507 604 Y N 1.577 121.994 120.300 0.196 0.000 2.483 604 Y HA -0.146 3.392 4.550 -1.686 0.000 0.291 604 Y C 0.717 176.694 175.900 0.128 0.000 1.143 604 Y CA 1.126 59.337 58.100 0.185 0.000 1.289 604 Y CB -0.560 38.076 38.460 0.293 0.000 0.983 604 Y HN 0.524 nan 8.280 nan 0.000 0.556 605 N N 0.711 119.554 118.700 0.239 0.000 2.678 605 N HA -0.233 3.496 4.740 -1.684 0.000 0.268 605 N C 0.319 175.927 175.510 0.164 0.000 1.010 605 N CA 0.818 53.967 53.050 0.165 0.000 0.784 605 N CB -1.208 37.344 38.487 0.108 0.000 0.905 605 N HN 0.650 nan 8.380 nan 0.000 0.552 606 I N -2.727 117.953 120.570 0.183 0.000 3.883 606 I HA 0.098 3.258 4.170 -1.684 0.000 0.326 606 I C 1.563 177.781 176.117 0.168 0.000 1.283 606 I CA -0.440 60.949 61.300 0.148 0.000 1.161 606 I CB -0.112 37.944 38.000 0.093 0.000 1.012 606 I HN 0.182 nan 8.210 nan 0.000 0.421 607 L N 1.271 122.610 121.223 0.194 0.000 1.978 607 L HA -0.228 3.101 4.340 -1.684 0.000 0.218 607 L C 2.685 179.753 176.870 0.331 0.000 1.075 607 L CA 2.017 57.009 54.840 0.254 0.000 0.767 607 L CB -0.673 41.512 42.059 0.211 0.000 0.890 607 L HN 0.362 nan 8.230 nan 0.000 0.434 608 E N -0.037 120.349 120.200 0.311 0.000 2.033 608 E HA -0.294 3.045 4.350 -1.684 0.000 0.199 608 E C 2.018 178.658 176.600 0.068 0.000 1.011 608 E CA 1.969 58.482 56.400 0.188 0.000 0.815 608 E CB -0.171 29.591 29.700 0.102 0.000 0.755 608 E HN 0.523 nan 8.360 nan 0.000 0.451 609 E N 0.190 120.427 120.200 0.062 0.000 2.086 609 E HA -0.232 3.107 4.350 -1.684 0.000 0.200 609 E C 2.176 178.784 176.600 0.013 0.000 1.012 609 E CA 1.766 58.175 56.400 0.014 0.000 0.812 609 E CB -0.195 29.525 29.700 0.034 0.000 0.743 609 E HN 0.081 nan 8.360 nan 0.000 0.453 610 V N 1.101 121.090 119.914 0.126 0.000 2.343 610 V HA -0.275 2.834 4.120 -1.684 0.000 0.247 610 V C 2.287 178.470 176.094 0.148 0.000 1.051 610 V CA 1.792 64.237 62.300 0.242 0.000 1.036 610 V CB -0.832 31.228 31.823 0.396 0.000 0.654 610 V HN 0.383 nan 8.190 nan 0.000 0.451 611 A N -0.199 122.716 122.820 0.159 0.000 1.902 611 A HA -0.248 3.062 4.320 -1.684 0.000 0.217 611 A C 2.298 179.818 177.584 -0.107 0.000 1.181 611 A CA 2.048 54.152 52.037 0.111 0.000 0.623 611 A CB -0.453 18.675 19.000 0.213 0.000 0.818 611 A HN 0.541 nan 8.150 nan 0.000 0.443 612 K N -0.121 120.176 120.400 -0.171 0.000 2.009 612 K HA -0.165 3.144 4.320 -1.684 0.000 0.210 612 K C 2.016 178.404 176.600 -0.353 0.000 1.049 612 K CA 1.799 57.939 56.287 -0.245 0.000 0.929 612 K CB -0.237 32.138 32.500 -0.208 0.000 0.714 612 K HN 0.395 nan 8.250 nan 0.000 0.440 613 K N 0.274 120.371 120.400 -0.504 0.000 2.280 613 K HA -0.076 3.233 4.320 -1.684 0.000 0.202 613 K C 1.900 177.874 176.600 -1.043 0.000 1.047 613 K CA 1.111 56.823 56.287 -0.958 0.000 0.942 613 K CB -0.040 31.499 32.500 -1.602 0.000 0.739 613 K HN 0.219 nan 8.250 nan 0.000 0.457 614 M N 0.202 119.436 119.600 -0.610 0.000 2.541 614 M HA -0.047 3.423 4.480 -1.684 0.000 0.252 614 M C -0.298 175.836 176.300 -0.276 0.000 1.125 614 M CA 0.355 55.426 55.300 -0.382 0.000 1.091 614 M CB -0.119 32.440 32.600 -0.069 0.000 1.420 614 M HN 0.066 nan 8.290 nan 0.000 0.486 615 D N 1.984 122.217 120.400 -0.278 0.000 2.812 615 D HA -0.137 3.493 4.640 -1.684 0.000 0.237 615 D C -1.532 174.686 176.300 -0.136 0.000 1.162 615 D CA 0.340 54.215 54.000 -0.208 0.000 0.740 615 D CB -0.578 40.099 40.800 -0.204 0.000 1.000 615 D HN 0.194 nan 8.370 nan 0.000 0.416 616 L N -0.682 120.470 121.223 -0.118 0.000 2.333 616 L HA 0.674 4.003 4.340 -1.684 0.000 0.269 616 L C 0.286 177.083 176.870 -0.123 0.000 1.010 616 L CA -1.200 53.604 54.840 -0.059 0.000 0.818 616 L CB 0.832 42.916 42.059 0.043 0.000 1.306 616 L HN -0.109 nan 8.230 nan 0.000 0.430 617 D N 1.532 121.887 120.400 -0.075 0.000 2.363 617 D HA 0.155 3.785 4.640 -1.684 0.000 0.263 617 D C 0.152 176.320 176.300 -0.219 0.000 1.258 617 D CA 0.515 54.446 54.000 -0.114 0.000 0.907 617 D CB 0.636 41.416 40.800 -0.033 0.000 1.107 617 D HN 0.625 nan 8.370 nan 0.000 0.495 618 M N 3.258 122.576 119.600 -0.469 0.000 2.475 618 M HA 0.188 3.657 4.480 -1.684 0.000 0.261 618 M C 1.637 177.730 176.300 -0.345 0.000 1.177 618 M CA -0.255 54.473 55.300 -0.953 0.000 0.979 618 M CB 0.589 32.362 32.600 -1.377 0.000 1.482 618 M HN 0.196 nan 8.290 nan 0.000 0.484 619 R N 1.837 122.255 120.500 -0.137 0.000 2.093 619 R HA 0.015 3.345 4.340 -1.684 0.000 0.224 619 R C 0.491 176.830 176.300 0.066 0.000 1.101 619 R CA 0.888 56.968 56.100 -0.034 0.000 0.979 619 R CB 0.121 30.402 30.300 -0.031 0.000 0.877 619 R HN 0.344 nan 8.270 nan 0.000 0.441 620 K N 0.248 120.724 120.400 0.126 0.000 2.345 620 K HA 0.214 3.524 4.320 -1.684 0.000 0.255 620 K C 0.484 177.242 176.600 0.263 0.000 0.934 620 K CA -0.298 56.087 56.287 0.162 0.000 0.801 620 K CB 1.985 34.545 32.500 0.100 0.000 1.137 620 K HN -0.145 nan 8.250 nan 0.000 0.424 621 T N -1.304 113.373 114.554 0.205 0.000 2.803 621 T HA -0.227 3.112 4.350 -1.684 0.000 0.269 621 T C 1.833 176.566 174.700 0.056 0.000 1.052 621 T CA 1.768 63.937 62.100 0.116 0.000 1.136 621 T CB -0.496 68.393 68.868 0.036 0.000 0.864 621 T HN 0.679 nan 8.240 nan 0.000 0.467 622 S N 1.784 117.528 115.700 0.073 0.000 2.595 622 S HA -0.039 3.421 4.470 -1.684 0.000 0.235 622 S C 2.022 176.663 174.600 0.069 0.000 0.974 622 S CA 0.762 58.992 58.200 0.050 0.000 0.942 622 S CB -0.870 62.356 63.200 0.044 0.000 0.766 622 S HN 0.785 nan 8.310 nan 0.000 0.536 623 S N 1.357 117.133 115.700 0.126 0.000 2.558 623 S HA 0.279 3.738 4.470 -1.684 0.000 0.217 623 S C 0.908 175.584 174.600 0.127 0.000 0.975 623 S CA 0.039 58.324 58.200 0.140 0.000 0.912 623 S CB -0.946 62.373 63.200 0.197 0.000 0.776 623 S HN 0.633 nan 8.310 nan 0.000 0.526 624 L N 1.072 122.329 121.223 0.056 0.000 3.717 624 L HA -0.178 3.151 4.340 -1.684 0.000 0.414 624 L C 1.630 178.500 176.870 0.000 0.000 1.228 624 L CA 0.690 55.507 54.840 -0.039 0.000 0.918 624 L CB -2.430 39.624 42.059 -0.009 0.000 1.865 624 L HN 0.736 nan 8.230 nan 0.000 0.922 625 W N -0.146 121.173 121.300 0.032 0.000 2.363 625 W HA -0.132 3.517 4.660 -1.685 0.000 0.296 625 W C 1.737 178.287 176.519 0.052 0.000 1.212 625 W CA 1.213 58.582 57.345 0.039 0.000 1.260 625 W CB -0.676 28.799 29.460 0.025 0.000 1.131 625 W HN 0.267 nan 8.180 nan 0.000 0.530 626 K N 1.038 121.025 120.400 -0.689 0.000 2.097 626 K HA -0.159 3.151 4.320 -1.684 0.000 0.206 626 K C 1.518 178.011 176.600 -0.179 0.000 1.049 626 K CA 2.342 58.285 56.287 -0.573 0.000 0.933 626 K CB -0.275 31.711 32.500 -0.856 0.000 0.717 626 K HN 0.065 nan 8.250 nan 0.000 0.442 627 D N 0.445 120.750 120.400 -0.157 0.000 2.117 627 D HA -0.136 3.494 4.640 -1.684 0.000 0.198 627 D C 1.974 178.293 176.300 0.032 0.000 0.982 627 D CA 0.987 54.953 54.000 -0.056 0.000 0.828 627 D CB 0.026 40.791 40.800 -0.058 0.000 0.967 627 D HN 0.177 nan 8.370 nan 0.000 0.464 628 Q N 0.351 120.197 119.800 0.076 0.000 2.030 628 Q HA -0.154 3.176 4.340 -1.684 0.000 0.204 628 Q C 2.342 178.452 176.000 0.184 0.000 0.986 628 Q CA 1.460 57.344 55.803 0.135 0.000 0.843 628 Q CB -0.242 28.598 28.738 0.169 0.000 0.904 628 Q HN 0.304 nan 8.270 nan 0.000 0.420 629 A N 0.911 123.863 122.820 0.220 0.000 1.902 629 A HA -0.193 3.116 4.320 -1.684 0.000 0.217 629 A C 2.073 179.796 177.584 0.231 0.000 1.181 629 A CA 1.221 53.427 52.037 0.282 0.000 0.623 629 A CB -0.744 18.451 19.000 0.325 0.000 0.818 629 A HN 0.344 nan 8.150 nan 0.000 0.443 630 L N 0.197 121.505 121.223 0.142 0.000 1.997 630 L HA -0.197 3.133 4.340 -1.684 0.000 0.216 630 L C 2.449 179.380 176.870 0.102 0.000 1.074 630 L CA 2.350 57.248 54.840 0.098 0.000 0.763 630 L CB -0.687 41.385 42.059 0.023 0.000 0.890 630 L HN 0.193 nan 8.230 nan 0.000 0.434 631 V N -0.228 119.744 119.914 0.097 0.000 2.287 631 V HA -0.277 2.832 4.120 -1.684 0.000 0.248 631 V C 2.659 178.814 176.094 0.102 0.000 1.053 631 V CA 1.936 64.290 62.300 0.090 0.000 1.027 631 V CB -0.819 31.058 31.823 0.091 0.000 0.646 631 V HN 0.474 nan 8.190 nan 0.000 0.447 632 E N 0.073 120.375 120.200 0.171 0.000 2.058 632 E HA -0.181 3.158 4.350 -1.684 0.000 0.194 632 E C 2.172 178.837 176.600 0.108 0.000 0.997 632 E CA 1.448 57.975 56.400 0.211 0.000 0.801 632 E CB -0.447 29.475 29.700 0.370 0.000 0.746 632 E HN 0.583 nan 8.360 nan 0.000 0.450 633 I N 1.717 122.418 120.570 0.219 0.000 2.248 633 I HA -0.295 2.864 4.170 -1.684 0.000 0.248 633 I C 2.037 178.214 176.117 0.098 0.000 1.107 633 I CA 1.044 62.500 61.300 0.259 0.000 1.373 633 I CB -0.325 37.882 38.000 0.345 0.000 1.055 633 I HN 0.103 nan 8.210 nan 0.000 0.418 634 N N 0.571 119.298 118.700 0.045 0.000 2.354 634 N HA -0.021 3.709 4.740 -1.684 0.000 0.179 634 N C 1.954 177.424 175.510 -0.067 0.000 1.021 634 N CA 1.019 54.060 53.050 -0.015 0.000 0.887 634 N CB 0.177 38.659 38.487 -0.008 0.000 0.974 634 N HN 0.380 nan 8.380 nan 0.000 0.437 635 I N 1.268 121.763 120.570 -0.126 0.000 2.315 635 I HA -0.187 2.972 4.170 -1.684 0.000 0.248 635 I C 2.428 178.331 176.117 -0.356 0.000 1.117 635 I CA 0.540 61.700 61.300 -0.233 0.000 1.404 635 I CB -0.148 37.664 38.000 -0.314 0.000 1.071 635 I HN 0.038 nan 8.210 nan 0.000 0.419 636 A N 0.329 122.844 122.820 -0.508 0.000 1.902 636 A HA -0.159 3.151 4.320 -1.684 0.000 0.217 636 A C 2.418 179.947 177.584 -0.091 0.000 1.181 636 A CA 1.684 53.419 52.037 -0.504 0.000 0.623 636 A CB -0.947 17.531 19.000 -0.870 0.000 0.818 636 A HN 0.226 nan 8.150 nan 0.000 0.443 637 V N 0.165 120.065 119.914 -0.023 0.000 2.255 637 V HA -0.280 2.830 4.120 -1.684 0.000 0.247 637 V C 2.608 178.707 176.094 0.008 0.000 1.051 637 V CA 2.120 64.436 62.300 0.025 0.000 1.018 637 V CB -0.782 30.965 31.823 -0.127 0.000 0.641 637 V HN 0.580 nan 8.190 nan 0.000 0.445 638 L N -1.319 119.871 121.223 -0.055 0.000 2.017 638 L HA -0.221 3.108 4.340 -1.684 0.000 0.208 638 L C 2.518 179.419 176.870 0.051 0.000 1.073 638 L CA 2.156 56.979 54.840 -0.029 0.000 0.745 638 L CB -0.816 41.222 42.059 -0.034 0.000 0.894 638 L HN 0.433 nan 8.230 nan 0.000 0.432 639 Y N 0.794 121.038 120.300 -0.093 0.000 2.128 639 Y HA -0.299 3.240 4.550 -1.684 0.000 0.284 639 Y C 2.769 178.656 175.900 -0.021 0.000 1.154 639 Y CA 1.796 59.838 58.100 -0.097 0.000 1.149 639 Y CB -0.384 37.949 38.460 -0.211 0.000 0.976 639 Y HN 0.068 nan 8.280 nan 0.000 0.505 640 S N 0.209 115.876 115.700 -0.056 0.000 2.356 640 S HA -0.173 3.286 4.470 -1.684 0.000 0.223 640 S C 1.787 176.363 174.600 -0.040 0.000 1.032 640 S CA 1.543 59.688 58.200 -0.092 0.000 1.005 640 S CB -0.777 62.494 63.200 0.119 0.000 0.867 640 S HN 0.441 nan 8.310 nan 0.000 0.449 641 F N 2.034 121.916 119.950 -0.113 0.000 2.134 641 F HA -0.108 3.408 4.527 -1.685 0.000 0.299 641 F C 2.657 178.387 175.800 -0.117 0.000 1.097 641 F CA 1.094 59.048 58.000 -0.078 0.000 1.264 641 F CB -0.803 38.177 39.000 -0.033 0.000 1.001 641 F HN 0.232 nan 8.300 nan 0.000 0.479 642 Q N -0.760 119.066 119.800 0.043 0.000 2.124 642 Q HA -0.160 3.169 4.340 -1.684 0.000 0.202 642 Q C 2.372 178.285 176.000 -0.145 0.000 0.977 642 Q CA 1.759 57.531 55.803 -0.052 0.000 0.850 642 Q CB -0.434 28.270 28.738 -0.056 0.000 0.901 642 Q HN 0.263 nan 8.270 nan 0.000 0.429 643 S N 1.143 116.676 115.700 -0.278 0.000 2.368 643 S HA -0.126 3.333 4.470 -1.684 0.000 0.225 643 S C 0.977 175.459 174.600 -0.196 0.000 1.030 643 S CA 1.353 59.360 58.200 -0.321 0.000 0.999 643 S CB -0.128 62.736 63.200 -0.560 0.000 0.844 643 S HN 0.335 nan 8.310 nan 0.000 0.459 644 D N 0.753 121.046 120.400 -0.180 0.000 2.328 644 D HA 0.117 3.746 4.640 -1.684 0.000 0.226 644 D C 0.112 176.338 176.300 -0.122 0.000 1.066 644 D CA 0.169 54.079 54.000 -0.149 0.000 0.861 644 D CB 0.060 40.749 40.800 -0.185 0.000 0.912 644 D HN 0.037 nan 8.370 nan 0.000 0.521 645 K N -0.472 119.866 120.400 -0.104 0.000 3.071 645 K HA -0.132 3.178 4.320 -1.684 0.000 0.265 645 K C -0.638 175.918 176.600 -0.072 0.000 1.060 645 K CA 0.217 56.456 56.287 -0.080 0.000 0.767 645 K CB -2.342 30.114 32.500 -0.074 0.000 1.241 645 K HN 0.109 nan 8.250 nan 0.000 0.486 646 V N 1.162 121.037 119.914 -0.064 0.000 2.427 646 V HA 0.196 3.306 4.120 -1.684 0.000 0.286 646 V C 0.949 177.096 176.094 0.087 0.000 1.034 646 V CA -0.665 61.619 62.300 -0.027 0.000 0.893 646 V CB 1.912 33.631 31.823 -0.173 0.000 0.982 646 V HN 0.246 nan 8.190 nan 0.000 0.452 647 T N 6.322 120.893 114.554 0.029 0.000 2.928 647 T HA 0.457 3.796 4.350 -1.684 0.000 0.305 647 T C -0.240 174.514 174.700 0.090 0.000 1.035 647 T CA 0.741 62.787 62.100 -0.089 0.000 1.145 647 T CB 0.169 68.821 68.868 -0.360 0.000 0.963 647 T HN 0.582 nan 8.240 nan 0.000 0.545 648 I N 2.125 122.689 120.570 -0.009 0.000 2.882 648 I HA 0.595 3.754 4.170 -1.684 0.000 0.298 648 I C -1.693 174.438 176.117 0.023 0.000 1.462 648 I CA -0.900 60.439 61.300 0.064 0.000 1.000 648 I CB 1.895 39.868 38.000 -0.044 0.000 1.340 648 I HN 0.452 nan 8.210 nan 0.000 0.462 649 V N 5.034 125.017 119.914 0.115 0.000 2.638 649 V HA 0.485 3.594 4.120 -1.684 0.000 0.306 649 V C -1.226 174.912 176.094 0.074 0.000 1.052 649 V CA -0.294 62.075 62.300 0.114 0.000 0.885 649 V CB 2.219 34.195 31.823 0.254 0.000 0.999 649 V HN 0.870 nan 8.190 nan 0.000 0.424 650 D N 4.106 124.529 120.400 0.039 0.000 2.344 650 D HA 0.175 3.804 4.640 -1.684 0.000 0.244 650 D C 1.313 177.612 176.300 -0.003 0.000 1.134 650 D CA 0.156 54.164 54.000 0.013 0.000 0.930 650 D CB 0.498 41.279 40.800 -0.031 0.000 1.175 650 D HN 0.740 nan 8.370 nan 0.000 0.437 651 H N 0.386 119.387 119.070 -0.115 0.000 2.456 651 H HA -0.166 3.380 4.556 -1.684 0.000 0.296 651 H C 1.006 176.227 175.328 -0.180 0.000 1.079 651 H CA 1.382 57.324 56.048 -0.178 0.000 1.322 651 H CB -0.616 28.981 29.762 -0.275 0.000 1.388 651 H HN 0.542 nan 8.280 nan 0.000 0.538 652 H N 0.693 119.582 119.070 -0.301 0.000 2.326 652 H HA -0.077 3.469 4.556 -1.684 0.000 0.301 652 H C 2.518 177.827 175.328 -0.033 0.000 1.081 652 H CA 1.505 57.459 56.048 -0.156 0.000 1.334 652 H CB -0.134 29.496 29.762 -0.219 0.000 1.385 652 H HN 0.431 nan 8.280 nan 0.000 0.504 653 S N 0.606 116.357 115.700 0.085 0.000 2.368 653 S HA -0.083 3.377 4.470 -1.684 0.000 0.224 653 S C 2.444 177.111 174.600 0.112 0.000 1.029 653 S CA 1.088 59.342 58.200 0.089 0.000 0.988 653 S CB -0.278 62.965 63.200 0.072 0.000 0.838 653 S HN 0.439 nan 8.310 nan 0.000 0.462 654 A N 1.082 123.969 122.820 0.112 0.000 1.902 654 A HA -0.081 3.229 4.320 -1.684 0.000 0.217 654 A C 2.512 180.190 177.584 0.157 0.000 1.181 654 A CA 2.471 54.593 52.037 0.141 0.000 0.623 654 A CB -1.715 17.359 19.000 0.123 0.000 0.818 654 A HN 0.808 nan 8.150 nan 0.000 0.443 655 T N -2.066 112.564 114.554 0.127 0.000 2.821 655 T HA -0.136 3.204 4.350 -1.684 0.000 0.267 655 T C 1.754 176.577 174.700 0.204 0.000 1.046 655 T CA 1.409 63.604 62.100 0.159 0.000 1.139 655 T CB -0.351 68.578 68.868 0.101 0.000 0.871 655 T HN 0.630 nan 8.240 nan 0.000 0.454 656 E N 1.104 121.399 120.200 0.159 0.000 2.077 656 E HA -0.152 3.188 4.350 -1.684 0.000 0.193 656 E C 2.337 179.023 176.600 0.143 0.000 0.989 656 E CA 1.300 57.783 56.400 0.140 0.000 0.800 656 E CB -0.276 29.489 29.700 0.109 0.000 0.746 656 E HN 0.511 nan 8.360 nan 0.000 0.452 657 S N -0.006 115.789 115.700 0.157 0.000 2.368 657 S HA -0.149 3.311 4.470 -1.684 0.000 0.225 657 S C 1.469 176.178 174.600 0.181 0.000 1.030 657 S CA 1.125 59.417 58.200 0.153 0.000 0.999 657 S CB -0.432 62.865 63.200 0.162 0.000 0.844 657 S HN 0.390 nan 8.310 nan 0.000 0.459 658 F N 2.188 122.199 119.950 0.100 0.000 2.171 658 F HA -0.081 3.436 4.527 -1.684 0.000 0.300 658 F C 1.824 177.713 175.800 0.148 0.000 1.090 658 F CA 0.970 59.047 58.000 0.128 0.000 1.293 658 F CB -0.206 38.849 39.000 0.091 0.000 1.013 658 F HN 0.120 nan 8.300 nan 0.000 0.486 659 I N 0.479 121.117 120.570 0.113 0.000 2.226 659 I HA -0.285 2.875 4.170 -1.684 0.000 0.245 659 I C 2.397 178.489 176.117 -0.041 0.000 1.100 659 I CA 1.398 62.714 61.300 0.027 0.000 1.374 659 I CB -1.304 36.758 38.000 0.104 0.000 1.057 659 I HN 0.200 nan 8.210 nan 0.000 0.413 660 K N 0.113 120.518 120.400 0.010 0.000 2.057 660 K HA -0.267 3.042 4.320 -1.684 0.000 0.207 660 K C 2.349 178.939 176.600 -0.018 0.000 1.049 660 K CA 1.626 57.919 56.287 0.009 0.000 0.931 660 K CB -0.202 32.325 32.500 0.045 0.000 0.714 660 K HN 0.276 nan 8.250 nan 0.000 0.440 661 H N 0.341 119.324 119.070 -0.145 0.000 2.321 661 H HA -0.059 3.487 4.556 -1.684 0.000 0.300 661 H C 1.940 177.126 175.328 -0.236 0.000 1.087 661 H CA 2.288 58.224 56.048 -0.188 0.000 1.319 661 H CB -0.064 29.550 29.762 -0.247 0.000 1.379 661 H HN 0.141 nan 8.280 nan 0.000 0.501 662 M N 0.098 119.420 119.600 -0.464 0.000 2.108 662 M HA -0.178 3.291 4.480 -1.684 0.000 0.261 662 M C 2.140 178.391 176.300 -0.081 0.000 1.066 662 M CA 2.107 57.207 55.300 -0.334 0.000 1.107 662 M CB -0.144 32.306 32.600 -0.250 0.000 1.356 662 M HN 0.469 nan 8.290 nan 0.000 0.406 663 E N 0.031 120.179 120.200 -0.088 0.000 2.077 663 E HA -0.182 3.158 4.350 -1.684 0.000 0.193 663 E C 1.725 178.314 176.600 -0.018 0.000 0.989 663 E CA 1.074 57.459 56.400 -0.025 0.000 0.800 663 E CB -0.307 29.372 29.700 -0.036 0.000 0.746 663 E HN 0.515 nan 8.360 nan 0.000 0.452 664 N N 1.041 119.695 118.700 -0.077 0.000 2.069 664 N HA -0.158 3.571 4.740 -1.684 0.000 0.191 664 N C 1.687 177.135 175.510 -0.103 0.000 1.031 664 N CA 0.986 53.996 53.050 -0.067 0.000 0.852 664 N CB -0.189 38.271 38.487 -0.046 0.000 1.018 664 N HN 0.182 nan 8.380 nan 0.000 0.423 665 E N 0.095 120.153 120.200 -0.237 0.000 2.106 665 E HA -0.120 3.219 4.350 -1.684 0.000 0.192 665 E C 1.907 178.386 176.600 -0.201 0.000 0.984 665 E CA 0.707 56.939 56.400 -0.281 0.000 0.806 665 E CB -0.408 29.004 29.700 -0.481 0.000 0.750 665 E HN 0.489 nan 8.360 nan 0.000 0.458 666 Y N 1.435 121.653 120.300 -0.136 0.000 2.200 666 Y HA -0.172 3.367 4.550 -1.684 0.000 0.290 666 Y C 2.597 178.469 175.900 -0.046 0.000 1.137 666 Y CA 1.962 60.022 58.100 -0.066 0.000 1.163 666 Y CB -0.090 38.340 38.460 -0.051 0.000 0.988 666 Y HN 0.086 nan 8.280 nan 0.000 0.518 667 R N -1.729 118.818 120.500 0.077 0.000 2.200 667 R HA 0.009 3.338 4.340 -1.684 0.000 0.208 667 R C 1.424 177.725 176.300 0.001 0.000 1.033 667 R CA 1.536 57.658 56.100 0.037 0.000 1.000 667 R CB -0.966 29.351 30.300 0.029 0.000 0.906 667 R HN 0.242 nan 8.270 nan 0.000 0.462 668 C N -0.466 118.821 119.300 -0.021 0.000 2.912 668 C HA 0.385 3.834 4.460 -1.684 0.000 0.274 668 C C 1.967 176.934 174.990 -0.040 0.000 1.248 668 C CA -0.355 58.652 59.018 -0.020 0.000 1.694 668 C CB -0.354 27.385 27.740 -0.001 0.000 2.024 668 C HN 0.558 nan 8.230 nan 0.000 0.605 669 R N -0.211 120.239 120.500 -0.084 0.000 2.555 669 R HA 0.265 3.595 4.340 -1.684 0.000 0.312 669 R C 1.308 177.530 176.300 -0.130 0.000 0.938 669 R CA 0.919 56.956 56.100 -0.105 0.000 1.112 669 R CB 0.494 30.706 30.300 -0.147 0.000 1.535 669 R HN 0.359 nan 8.270 nan 0.000 0.525 670 G N 0.018 108.731 108.800 -0.145 0.000 2.141 670 G HA2 -0.152 2.797 3.960 -1.684 0.000 0.242 670 G HA3 -0.152 2.797 3.960 -1.684 0.000 0.242 670 G C 0.181 174.863 174.900 -0.363 0.000 0.982 670 G CA 0.103 45.116 45.100 -0.146 0.000 0.662 670 G HN 0.838 nan 8.290 nan 0.000 0.527 671 G N -2.360 106.034 108.800 -0.678 0.000 2.341 671 G HA2 0.534 3.483 3.960 -1.684 0.000 0.293 671 G HA3 0.534 3.483 3.960 -1.684 0.000 0.293 671 G C -0.879 173.602 174.900 -0.698 0.000 1.298 671 G CA 0.501 44.870 45.100 -1.219 0.000 0.868 671 G HN 1.932 nan 8.290 nan 0.000 0.540 672 C N 2.005 121.059 119.300 -0.410 0.000 2.968 672 C HA 0.658 4.108 4.460 -1.684 0.000 0.389 672 C C -2.602 172.332 174.990 -0.094 0.000 1.068 672 C CA -1.002 57.915 59.018 -0.169 0.000 1.272 672 C CB 1.039 28.702 27.740 -0.128 0.000 1.711 672 C HN 0.716 nan 8.230 nan 0.000 0.501 673 P HA 0.428 nan 4.420 nan 0.000 0.271 673 P C -0.670 176.528 177.300 -0.169 0.000 1.220 673 P CA 0.521 63.230 63.100 -0.652 0.000 0.768 673 P CB 1.203 32.337 31.700 -0.945 0.000 0.848 674 A N 2.444 125.235 122.820 -0.048 0.000 2.488 674 A HA 0.387 3.697 4.320 -1.684 0.000 0.295 674 A C -1.093 176.546 177.584 0.093 0.000 1.045 674 A CA -0.559 51.542 52.037 0.106 0.000 0.703 674 A CB 1.237 20.436 19.000 0.331 0.000 1.271 674 A HN 0.446 nan 8.150 nan 0.000 0.400 675 D N 2.110 122.550 120.400 0.066 0.000 2.456 675 D HA 0.131 3.761 4.640 -1.684 0.000 0.219 675 D C 0.832 177.261 176.300 0.215 0.000 1.126 675 D CA -0.472 53.601 54.000 0.122 0.000 0.890 675 D CB 0.277 41.101 40.800 0.041 0.000 1.025 675 D HN 0.598 nan 8.370 nan 0.000 0.511 676 W N 3.851 125.185 121.300 0.057 0.000 2.321 676 W HA -0.282 3.368 4.660 -1.684 0.000 0.306 676 W C 1.731 178.282 176.519 0.052 0.000 1.217 676 W CA 1.237 58.603 57.345 0.036 0.000 1.257 676 W CB 0.029 29.490 29.460 0.001 0.000 1.145 676 W HN 0.305 nan 8.180 nan 0.000 0.509 677 V N -0.589 119.629 119.914 0.505 0.000 2.453 677 V HA -0.321 2.788 4.120 -1.684 0.000 0.252 677 V C 1.521 177.731 176.094 0.194 0.000 1.068 677 V CA 2.111 64.647 62.300 0.393 0.000 1.070 677 V CB -0.927 31.126 31.823 0.383 0.000 0.664 677 V HN 0.318 nan 8.190 nan 0.000 0.461 678 W N -1.513 119.778 121.300 -0.015 0.000 2.762 678 W HA 0.244 3.893 4.660 -1.686 0.000 0.265 678 W C 2.164 178.578 176.519 -0.175 0.000 1.263 678 W CA -0.055 57.248 57.345 -0.071 0.000 1.411 678 W CB -0.026 29.414 29.460 -0.033 0.000 1.065 678 W HN 0.074 nan 8.180 nan 0.000 0.609 679 I N -0.122 120.420 120.570 -0.047 0.000 2.353 679 I HA -0.078 3.082 4.170 -1.684 0.000 0.248 679 I C 0.636 176.545 176.117 -0.346 0.000 1.119 679 I CA 0.819 61.957 61.300 -0.270 0.000 1.417 679 I CB -1.442 36.314 38.000 -0.408 0.000 1.078 679 I HN -0.422 nan 8.210 nan 0.000 0.421 680 V N 3.962 123.579 119.914 -0.494 0.000 2.529 680 V HA 0.063 3.172 4.120 -1.684 0.000 0.292 680 V C -1.880 174.028 176.094 -0.310 0.000 1.028 680 V CA -1.017 60.977 62.300 -0.510 0.000 1.074 680 V CB -0.004 31.270 31.823 -0.916 0.000 0.958 680 V HN 0.132 nan 8.190 nan 0.000 0.481 681 P HA 0.116 nan 4.420 nan 0.000 0.268 681 P C -1.997 175.165 177.300 -0.231 0.000 1.208 681 P CA -0.963 62.002 63.100 -0.226 0.000 0.777 681 P CB -0.023 31.539 31.700 -0.229 0.000 0.875 682 P HA -0.009 nan 4.420 nan 0.000 0.234 682 P C 0.131 177.313 177.300 -0.197 0.000 1.167 682 P CA 1.261 64.236 63.100 -0.209 0.000 0.763 682 P CB -0.115 31.456 31.700 -0.215 0.000 0.835 683 M N -5.870 113.576 119.600 -0.257 0.000 2.575 683 M HA 0.569 4.039 4.480 -1.684 0.000 0.284 683 M C -0.279 175.896 176.300 -0.208 0.000 1.253 683 M CA -0.727 54.439 55.300 -0.223 0.000 0.861 683 M CB 1.948 34.396 32.600 -0.253 0.000 1.733 683 M HN -0.391 nan 8.290 nan 0.000 0.462 684 S N 0.621 116.258 115.700 -0.105 0.000 3.533 684 S HA -0.183 3.277 4.470 -1.684 0.000 0.347 684 S C 1.144 175.712 174.600 -0.053 0.000 1.101 684 S CA 0.911 59.089 58.200 -0.036 0.000 1.009 684 S CB -1.876 61.374 63.200 0.084 0.000 0.916 684 S HN 1.229 nan 8.310 nan 0.000 0.496 685 G N 2.227 110.974 108.800 -0.088 0.000 2.681 685 G HA2 -0.374 2.575 3.960 -1.684 0.000 0.220 685 G HA3 -0.374 2.575 3.960 -1.684 0.000 0.220 685 G C 1.483 176.281 174.900 -0.170 0.000 1.210 685 G CA 1.758 46.823 45.100 -0.059 0.000 0.783 685 G HN 1.296 nan 8.290 nan 0.000 0.609 686 S N 0.801 116.140 115.700 -0.601 0.000 2.515 686 S HA 0.017 3.477 4.470 -1.684 0.000 0.231 686 S C 2.221 176.776 174.600 -0.075 0.000 0.987 686 S CA 1.046 58.754 58.200 -0.819 0.000 0.936 686 S CB -0.393 62.109 63.200 -1.164 0.000 0.766 686 S HN 0.792 nan 8.310 nan 0.000 0.528 687 I N 0.920 121.495 120.570 0.008 0.000 3.684 687 I HA 0.173 3.332 4.170 -1.684 0.000 0.304 687 I C 0.608 176.855 176.117 0.217 0.000 1.278 687 I CA -0.020 61.361 61.300 0.135 0.000 1.272 687 I CB -0.816 37.265 38.000 0.135 0.000 1.029 687 I HN 0.232 nan 8.210 nan 0.000 0.458 688 T N -1.314 113.357 114.554 0.195 0.000 2.928 688 T HA 0.429 3.768 4.350 -1.684 0.000 0.284 688 T C -1.441 173.423 174.700 0.273 0.000 1.008 688 T CA -1.865 60.360 62.100 0.208 0.000 1.057 688 T CB 1.561 70.498 68.868 0.114 0.000 1.018 688 T HN -0.072 nan 8.240 nan 0.000 0.493 689 P HA -0.078 nan 4.420 nan 0.000 0.220 689 P C 1.788 179.279 177.300 0.317 0.000 1.148 689 P CA 0.982 64.264 63.100 0.303 0.000 0.803 689 P CB -0.365 31.463 31.700 0.214 0.000 0.782 690 V N -3.798 116.248 119.914 0.219 0.000 2.759 690 V HA -0.177 2.932 4.120 -1.684 0.000 0.256 690 V C 2.357 178.515 176.094 0.105 0.000 1.080 690 V CA 1.110 63.502 62.300 0.153 0.000 1.101 690 V CB -2.228 29.609 31.823 0.023 0.000 0.698 690 V HN -0.110 nan 8.190 nan 0.000 0.477 691 F N 1.687 121.613 119.950 -0.040 0.000 2.161 691 F HA -0.157 3.359 4.527 -1.684 0.000 0.300 691 F C 2.443 178.355 175.800 0.186 0.000 1.089 691 F CA 2.174 60.163 58.000 -0.019 0.000 1.282 691 F CB -0.230 38.647 39.000 -0.205 0.000 1.010 691 F HN 0.263 nan 8.300 nan 0.000 0.485 692 H N -0.943 118.444 119.070 0.529 0.000 2.539 692 H HA 0.100 3.645 4.556 -1.684 0.000 0.267 692 H C 0.270 175.832 175.328 0.389 0.000 0.982 692 H CA 0.227 56.544 56.048 0.449 0.000 1.146 692 H CB -0.144 29.865 29.762 0.412 0.000 1.382 692 H HN 0.258 nan 8.280 nan 0.000 0.577 693 Q N 1.956 122.022 119.800 0.443 0.000 2.340 693 Q HA 0.149 3.479 4.340 -1.684 0.000 0.259 693 Q C -0.556 175.675 176.000 0.385 0.000 0.964 693 Q CA -0.384 55.635 55.803 0.359 0.000 0.900 693 Q CB 0.747 29.664 28.738 0.297 0.000 1.228 693 Q HN 0.218 nan 8.270 nan 0.000 0.449 694 E N 3.482 123.856 120.200 0.292 0.000 2.392 694 E HA 0.227 3.567 4.350 -1.684 0.000 0.264 694 E C -0.556 176.186 176.600 0.236 0.000 1.024 694 E CA 0.367 56.902 56.400 0.225 0.000 0.903 694 E CB 0.746 30.558 29.700 0.187 0.000 0.963 694 E HN 0.600 nan 8.360 nan 0.000 0.432 695 M N 2.843 122.592 119.600 0.247 0.000 2.378 695 M HA 0.340 3.810 4.480 -1.684 0.000 0.289 695 M C -1.162 175.267 176.300 0.215 0.000 1.136 695 M CA -0.572 54.892 55.300 0.273 0.000 0.917 695 M CB 1.686 34.502 32.600 0.360 0.000 1.669 695 M HN 0.228 nan 8.290 nan 0.000 0.461 696 L N 2.425 123.791 121.223 0.239 0.000 2.295 696 L HA 0.504 3.834 4.340 -1.684 0.000 0.285 696 L C -0.189 176.797 176.870 0.193 0.000 1.035 696 L CA -0.362 54.621 54.840 0.239 0.000 0.806 696 L CB 1.312 43.561 42.059 0.318 0.000 1.214 696 L HN 0.712 nan 8.230 nan 0.000 0.426 697 N N 2.717 121.513 118.700 0.160 0.000 2.400 697 N HA 0.564 4.294 4.740 -1.684 0.000 0.288 697 N C -1.714 173.890 175.510 0.158 0.000 1.024 697 N CA -0.424 52.647 53.050 0.035 0.000 0.894 697 N CB 1.399 39.916 38.487 0.051 0.000 1.173 697 N HN 0.494 nan 8.380 nan 0.000 0.487 698 Y N -0.407 119.915 120.300 0.037 0.000 2.677 698 Y HA 0.436 3.976 4.550 -1.684 0.000 0.334 698 Y C -1.374 174.532 175.900 0.011 0.000 1.196 698 Y CA -1.361 56.757 58.100 0.029 0.000 1.059 698 Y CB 0.753 39.244 38.460 0.051 0.000 1.315 698 Y HN 0.228 nan 8.280 nan 0.000 0.455 699 R N 2.384 122.984 120.500 0.167 0.000 2.229 699 R HA 0.661 3.991 4.340 -1.684 0.000 0.332 699 R C -1.293 175.068 176.300 0.101 0.000 0.989 699 R CA -0.564 55.576 56.100 0.067 0.000 0.842 699 R CB 1.110 31.431 30.300 0.036 0.000 1.119 699 R HN 0.614 nan 8.270 nan 0.000 0.456 700 L N 1.175 122.431 121.223 0.056 0.000 2.330 700 L HA 0.552 3.882 4.340 -1.684 0.000 0.271 700 L C 0.343 177.221 176.870 0.013 0.000 1.013 700 L CA -0.774 54.102 54.840 0.060 0.000 0.816 700 L CB 2.220 44.318 42.059 0.065 0.000 1.287 700 L HN 0.489 nan 8.230 nan 0.000 0.435 701 T N 1.098 115.666 114.554 0.025 0.000 2.908 701 T HA 0.569 3.908 4.350 -1.684 0.000 0.290 701 T C -2.573 172.157 174.700 0.051 0.000 1.034 701 T CA -1.703 60.401 62.100 0.006 0.000 1.010 701 T CB 1.892 70.766 68.868 0.010 0.000 1.068 701 T HN 0.246 nan 8.240 nan 0.000 0.481 702 P HA 0.313 nan 4.420 nan 0.000 0.269 702 P C -1.188 176.026 177.300 -0.143 0.000 1.217 702 P CA -0.156 62.893 63.100 -0.084 0.000 0.783 702 P CB 0.517 32.150 31.700 -0.112 0.000 0.898 703 S N -0.130 115.433 115.700 -0.229 0.000 2.615 703 S HA 0.654 4.113 4.470 -1.684 0.000 0.269 703 S C -1.402 172.967 174.600 -0.385 0.000 1.161 703 S CA -0.847 57.203 58.200 -0.250 0.000 0.817 703 S CB 0.717 63.844 63.200 -0.120 0.000 1.131 703 S HN 0.123 nan 8.310 nan 0.000 0.467 704 F N 1.265 121.149 119.950 -0.111 0.000 2.415 704 F HA 0.625 4.140 4.527 -1.686 0.000 0.348 704 F C 0.792 176.483 175.800 -0.183 0.000 1.119 704 F CA -0.277 57.657 58.000 -0.110 0.000 1.069 704 F CB 1.438 40.365 39.000 -0.122 0.000 1.124 704 F HN 0.484 nan 8.300 nan 0.000 0.472 705 E N 2.181 122.383 120.200 0.005 0.000 2.299 705 E HA 0.299 3.639 4.350 -1.684 0.000 0.265 705 E C -1.181 175.375 176.600 -0.074 0.000 0.911 705 E CA -0.895 55.443 56.400 -0.104 0.000 0.789 705 E CB 2.033 31.713 29.700 -0.033 0.000 1.246 705 E HN 0.486 nan 8.360 nan 0.000 0.427 706 Y N 0.812 121.120 120.300 0.013 0.000 2.300 706 Y HA 0.156 3.694 4.550 -1.686 0.000 0.328 706 Y C 1.060 176.947 175.900 -0.022 0.000 1.270 706 Y CA -0.159 57.937 58.100 -0.006 0.000 1.352 706 Y CB 0.983 39.429 38.460 -0.023 0.000 1.286 706 Y HN 0.288 nan 8.280 nan 0.000 0.536 707 Q N 0.928 120.809 119.800 0.135 0.000 2.462 707 Q HA 0.580 3.910 4.340 -1.684 0.000 0.285 707 Q C -3.106 172.853 176.000 -0.069 0.000 1.035 707 Q CA -2.441 53.373 55.803 0.019 0.000 0.799 707 Q CB 1.698 30.435 28.738 -0.002 0.000 1.452 707 Q HN 0.310 nan 8.270 nan 0.000 0.404 708 P HA 0.090 nan 4.420 nan 0.000 0.269 708 P C -1.011 176.067 177.300 -0.371 0.000 1.215 708 P CA -0.046 62.927 63.100 -0.211 0.000 0.780 708 P CB 0.378 31.972 31.700 -0.176 0.000 0.898 709 D N 3.316 123.378 120.400 -0.562 0.000 2.425 709 D HA -0.013 3.616 4.640 -1.684 0.000 0.247 709 D C -1.031 174.644 176.300 -1.041 0.000 1.147 709 D CA -1.174 52.211 54.000 -1.026 0.000 0.879 709 D CB 0.460 40.235 40.800 -1.709 0.000 1.179 709 D HN 0.259 nan 8.370 nan 0.000 0.456 710 P HA -0.166 nan 4.420 nan 0.000 0.216 710 P C 1.273 178.107 177.300 -0.776 0.000 1.150 710 P CA 1.284 63.832 63.100 -0.920 0.000 0.843 710 P CB -0.211 30.688 31.700 -1.334 0.000 0.787 711 W N 0.446 121.273 121.300 -0.788 0.000 2.848 711 W HA 0.105 3.751 4.660 -1.690 0.000 0.241 711 W C 0.736 177.265 176.519 0.017 0.000 1.289 711 W CA 0.041 57.236 57.345 -0.251 0.000 1.396 711 W CB -1.819 27.637 29.460 -0.006 0.000 1.138 711 W HN -0.112 nan 8.180 nan 0.000 0.677 712 N N -0.110 118.513 118.700 -0.127 0.000 2.177 712 N HA 0.084 3.814 4.740 -1.684 0.000 0.218 712 N C 0.376 175.876 175.510 -0.016 0.000 1.182 712 N CA 0.695 53.736 53.050 -0.015 0.000 0.882 712 N CB 0.827 39.234 38.487 -0.132 0.000 1.052 712 N HN 0.185 nan 8.380 nan 0.000 0.519 713 T N -1.950 112.594 114.554 -0.018 0.000 3.073 713 T HA 0.003 3.343 4.350 -1.684 0.000 0.264 713 T C -0.009 174.728 174.700 0.062 0.000 0.893 713 T CA -0.263 61.836 62.100 -0.000 0.000 0.863 713 T CB 0.631 69.461 68.868 -0.062 0.000 1.247 713 T HN 0.181 nan 8.240 nan 0.000 0.546 714 H N 3.386 122.440 119.070 -0.026 0.000 2.803 714 H HA 0.406 3.953 4.556 -1.681 0.000 0.330 714 H C -0.047 175.285 175.328 0.008 0.000 1.057 714 H CA -0.345 55.671 56.048 -0.052 0.000 1.458 714 H CB 0.598 30.301 29.762 -0.099 0.000 1.470 714 H HN 0.078 nan 8.280 nan 0.000 0.560 715 V N 4.029 123.627 119.914 -0.526 0.000 2.288 715 V HA 0.263 3.373 4.120 -1.684 0.000 0.266 715 V C -0.187 175.545 176.094 -0.604 0.000 1.048 715 V CA -1.119 60.982 62.300 -0.333 0.000 0.842 715 V CB -0.905 30.829 31.823 -0.148 0.000 1.064 715 V HN 0.599 nan 8.190 nan 0.000 0.472 716 W N 0.000 121.026 121.300 -0.456 0.000 2.388 716 W HA 0.000 3.647 4.660 -1.689 0.000 0.303 716 W CA 0.000 57.197 57.345 -0.247 0.000 1.226 716 W CB 0.000 29.444 29.460 -0.026 0.000 1.126 716 W HN 0.000 nan 8.180 nan 0.000 0.535